Molecule card · MolClass #25231
103546496
103546496: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103546496Liver Toxcicity · compound_name
- MolClass ID
- 25231
- InChIKey
- Not recorded
- Canonical SMILES
- CCCCc4nc(c(CO)n4(Cc1ccc(cc1)c3ccccc3(c2nn[nH]n2)))Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccn(c1)Cc2ccc(cc2)-c3ccccc3-c4nn[nH]n4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.911 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.139
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103546496