Molecule card · MolClass #21511
3093
3093: 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
- 21511
- InChIKey
- Not recorded
- Canonical SMILES
- CN4CCc5nc(C(=O)NC3CCCC3(NC(=O)c1cc2cc(ccc2([nH]1))Cl))sc5(C4)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(sc2c1CCNC2)[CH]NC3CCCC3N[CH]c4cc5ccccc5[nH]4
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.
- 3124#21542
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.978 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.098
- 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 · 3093