Molecule card · MolClass #19582
1093
1093: 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
- 19582
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(COc1ccc2[nH]c(nc2(c1))c3ccc(Cl)s3)Nc4ccc(cc4)N5CCOCC5(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2cc(OC[CH]Nc3ccc(cc3)N4[CH]COCC4)ccc2[nH]c1-c5sccc5
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.
- 4513#22855
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.941 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.9
- 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 · 1093