Molecule card · MolClass #18825
311
311: 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
- 18825
- InChIKey
- Not recorded
- Canonical SMILES
- CC5CNc1c(cccc1S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N4CCC(CCO)CC4)C5
- Standard InChI
- null
- Stored Murcko scaffold
- S(NC([CH]N1CCCCC1)Cc2c[nH]c3ccccc32)c4cccc5c4NCCC5
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.
- 289#18804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.656
- 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 · 311