Molecule card · MolClass #25258
103472531
103472531: 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
- 103472531Liver Toxcicity · compound_name
- MolClass ID
- 25258
- InChIKey
- Not recorded
- Canonical SMILES
- O=C2c1ccccc1c4n[nH]c3cccc2c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c2cccc3cc4ccccc4c1c32
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.
- LOPAC 00862#422
- 8515#9693
- JFD 02062#80486
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.821
- 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 · 103472531