Molecule card · MolClass #21624
3209
3209: 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
- 21624
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(Cc1ccc2[nH]c(nc2(c1))c3ccc(Br)s3)Nc4ccc(cc4)N5C=CC=CC5(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2cc(ccc2[nH]c1-c3sccc3)C[CH]Nc4ccc(cc4)N5C=CC=C[CH]5
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.
- 2710#21138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 3209