Molecule card · MolClass #22711
4362
4362: 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
- 22711
- InChIKey
- Not recorded
- Canonical SMILES
- O=C1C=CC=CN1c2ccc(cc2)C(=O)NC5CCCCC5(NC(=O)c3ccc4c(c3)[nH]cc4Cl)
- Standard InChI
- null
- Stored Murcko scaffold
- C=1C=CN([CH]C1)c2ccc(cc2)[CH]NC3CCCCC3N[CH]c4ccc5cc[nH]c5c4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.966 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.243
- 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.
Thrombin Molecule Binding
Dataset #14 · 4362