Molecule card · MolClass #20752
2302
2302: 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
- 20752
- InChIKey
- Not recorded
- Canonical SMILES
- CN5CCN=C5(c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3cc4cc(ccc4([nH]3))Cl)
- Standard InChI
- null
- Stored Murcko scaffold
- N1=C(NCC1)c2ccc(cc2)[CH]N3CCN(Sc4cc5ccccc5[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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.988 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.392
- 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 · 2302