Molecule card · MolClass #19535
1046
1046: 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
- 19535
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc2ccc(cc2(c1))S(=O)(=O)N(Cc3cc[nH]n3)C5CCN(Cc4cccc(c4)C(=N)N)C5(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]ccc1CN(Sc2ccc3ccccc3c2)C4[CH]N(Cc5ccccc5)CC4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 532.616 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.611
- 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 · 1046