Molecule card · MolClass #21650
3236
3236: 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
- 21650
- InChIKey
- Not recorded
- Canonical SMILES
- NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cn[nH]c1)NC(=O)OCc2ccccc2)C3(O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]NCCC([CH]NC[CH]NC2CNCCC2)N[CH]OCc3ccccc3
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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 17
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 227.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 543.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.886
- 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 · 3236