Appendix 2. A list of 30 compounds was confirmed to be toxic by ToxinPredictor validation, including their predicted toxicity probability and classification metrics.

This dataset contains the validation results for 30 compounds that were confirmed to be toxic using the ToxinPredictor platform. It includes the predicted toxicity probability for each compound, along with the corresponding classification metrics generated during validation. These data provide supporting evidence for the toxicological assessment and strengthen the reliability of the computational toxicity screening presented in the associated study.