Molecule card · MolClass #21765
3360
3360: 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
- 21765
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=O)c3ccc4[nH]c(c1cc(CCC(=O)O)cc(c1(O))Br)c(Cc2ccccc2)c4(c3)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH]c3ccccc3c2Cc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 · 3360