Molecule card · MolClass #21335
2916
2916: 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
- 21335
- InChIKey
- QHYGSRQJBXWIGI-VOTSOKGWSA-N
- Canonical SMILES
- NC(=N)c2ccc3cc(C=Cc1ccccc1)cc(c3(c2))Br
- Standard InChI
- InChI=1S/C19H15BrN2/c20-18-11-14(7-6-13-4-2-1-3-5-13)10-15-8-9-16(19(21)22)12-17(15)18/h1-12H,(H3,21,22)/b7-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccc3ccccc3c2
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.
- 1722#20196
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.33
- 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 · 2916