Pan-Mitochondrial Privileged Scaffolds: Adenine, Pyridine, and a 7H-Purine Bioisostere as Multi-Target Fragments in the MitoCoreX Drug Discovery Campaign

Data deposit accompanying the manuscript: Pan-Mitochondrial Privileged Scaffolds: Adenine, Pyridine, and a 7H-Purine Bioisostere as Multi-Target Fragments in the MitoCoreX Drug Discovery Campaign This dataset contains the fragment library from Murcko decomposition of the 201-compound MitoCorex mitochondrial therapeutic library, including 90 privileged fragment entries with target span annotations, ligand efficiency values, synthetic accessibility scores, and ChEMBL v34 novelty assessment. Three pan-mitochondrial scaffolds (adenine, pyridine, 7H-purine bioisostere) spanning four or more distinct mitochondrial targets are characterized. 50% of assembled fragment scaffolds (45 of 90) are classified as novel at Tanimoto >= 0.85 threshold against ChEMBL. SMILES for novel fragment assemblies are restricted pending non-provisional patent filing and are available upon reasonable request to the corresponding author ([e-mail]). Patent pending: US Provisional Application 64/018,624, filed March 27, 2026. This deposit contains fragment library data only. Manuscript series: DrugSynth AI / MitoCorex — Computational Drug Discovery for Mitochondrial Diseases (10 manuscripts).