Molecule card · MolClass #20728
2276
2276: 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
- 20728
- InChIKey
- Not recorded
- Canonical SMILES
- CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3c[nH]cn3)C(=O)O
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CCN[CH]C(N[CH]CN[CH]CN[CH]c2ccccc2)Cc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 23
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 248.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 679.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.562
- 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 · 2276