Molecule card · MolClass #25142
103770307
103770307: 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
- 103770307Liver Toxcicity · compound_name
- MolClass ID
- 25142
- InChIKey
- Not recorded
- Canonical SMILES
- CC3(O)(CCC2C4CCC1Cc5[nH]ncc5(CC1(C)C4(CCC23(C))))
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c([nH]1)CC3CCC4C5CCCC5CCC4C3C2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.857
- 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 · 103770307