Molecule card · MolClass #21915
3516
3516: 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
- 21915
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c3ccc(cc3(C(=O)Nc2ccc(cc2)C(=N)N))c4ccc[nH]4
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2cc(ccc2-c3ccccc3)-c4ccc[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.
- 3555#21954
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 523.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.391
- 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 · 3516