Molecule card · MolClass #25272
103416150
103416150: 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
- 103416150Liver Toxcicity · compound_name
- MolClass ID
- 25272
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)(C)OC(=O)NCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(N)=O
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]CN[CH]CN[CH]CCc2c[nH]c3ccccc32
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.
- 1947-37-1#5811
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 27
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 276.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 767.894 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.871
- 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 · 103416150