Molecule card · MolClass #22282
3915
3915: 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
- 22282
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1ncnc2cc(ccc12)CN5CCN(Cc3cc4cc(ccc4([nH]3))Cl)CC5(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2cc(ccc2c1)CN3[CH]CN(Cc4cc5ccccc5[nH]4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.896 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.345
- 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 · 3915