Molecule card · MolClass #22305
3938
3938: 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
- 22305
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1[nH]ccc2nc(cc12)c5cccc(c4cccc(CNC(=O)C(O)Cc3ccccc3)c4)c5(O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c-2cc[nH]cc2cc1-c3cccc(c3)-c4cccc(c4)CN[CH]CCc5ccccc5
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.
- 1876#20350
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.318
- 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 · 3938