Molecule card · MolClass #22199
3826
3826: 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
- 22199
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2c[nH]cn2)NC(=O)CNC(=O)NS(=O)(=O)c3ccc(C)cc3
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CC([CH]Nc2ccccc2)N[CH]CN[CH]NSc3ccccc3
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
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 258.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 620.661 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.553
- 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 · 3826