Molecule card · MolClass #24437
3253-0416
3253-0416: 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
- 3253-0416Compound aggregation · compound_name
- MolClass ID
- 24437
- InChIKey
- WEBVYEVUWMNOFQ-GIDUJCDVSA-N
- Canonical SMILES
- O=C(NN=Cc1cc(cc(c1(O))Br)Br)c2cccs2
- Standard InChI
- InChI=1S/C12H8Br2N2O2S/c13-8-4-7(11(17)9(14)5-8)6-15-16-12(18)10-2-1-3-19-10/h1-6,17H,(H,16,18)/b15-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2sccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.078 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.246
- 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 · 3253-0416