Molecule card · MolClass #21791
3388
3388: 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
- 21791
- InChIKey
- Not recorded
- Canonical SMILES
- N=C(N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)C(N)Cc3cc4ccccc4([nH]3))C(=O)c5nccs5
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4cc5ccccc5[nH]4)CC3CC2
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 231.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 593.703 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.204
- 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 · 3388