Molecule card · MolClass #22388
4027
4027: 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
- 22388
- InChIKey
- Not recorded
- Canonical SMILES
- CCCNS(=O)(=O)c4ccccc4(c1ccc(cc1)NC(=O)Cc2c[nH]c3ccc(cc23)C(=N)N)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)N[CH]Cc3c[nH]c4ccccc43
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.591 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.093
- 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 · 4027