Molecule card · MolClass #8984
1947-37-1
1947-37-1: 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
- MolClass ID
- 8984
- InChIKey
- Not recorded
- Canonical SMILES
- CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc3ccccc3)C(=O)NC(CC(O)=O)C(=O)NC(Cc4ccccc4)C(N)=O
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]NC([CH]NC[CH]NC[CH]NCCc1ccccc1)Cc2c[nH]c3ccccc32)Cc4ccccc4
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
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 24
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 247.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 730.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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.
Ames Categorization
Dataset #6 · 1947-37-1