Molecule card · MolClass #12987
1917372
1917372: 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
- 12987
- InChIKey
- Not recorded
- Canonical SMILES
- O=C4c5ccccc5(Nc1c4(cc(c2C(=O)c3ccccc3(C(=O)c12))Cl))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2cc3ccc4cc5ccccc5cc4c13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.308
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917372