Molecule card · MolClass #19358
852
852: 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
- 19358
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1[nH]nc2ccc(cc12)C(=O)NC(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)c5ccccc5
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]cc2cc(ccc12)[CH]NC([CH]Nc3ccc(cc3)-c4ccccc4)c5ccccc5
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.
- 4211#22563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 540.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.252
- 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 · 852