Molecule card · MolClass #24386
3331-0750
3331-0750: 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
- Imported compound names
- 3331-0750Compound aggregation · compound_name
- MolClass ID
- 24386
- InChIKey
- GNCWWPJNYSIOLA-MKMNVTDBSA-N
- Canonical SMILES
- O=C1C=CC(=NN1)C(=O)NN=Cc2cc(ccc2(O))Br
- Standard InChI
- InChI=1S/C12H9BrN4O3/c13-8-1-3-10(18)7(5-8)6-14-17-12(20)9-2-4-11(19)16-15-9/h1-6,18H,(H,16,19)(H,17,20)/b14-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]C2=NN[CH]C=C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.129 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.015
- 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.
Compound aggregation
Dataset #16 · 3331-0750