Molecule card · MolClass #24396
3970-2183
3970-2183: 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
- 3970-2183Compound aggregation · compound_name
- MolClass ID
- 24396
- InChIKey
- CVOMNMVXGWAHAB-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(C=C1C(=O)NC(NC1(=O))=S)cc2Br
- Standard InChI
- InChI=1S/C11H7BrN2O3S/c12-7-4-5(1-2-8(7)15)3-6-9(16)13-11(18)14-10(6)17/h1-4,15H,(H2,13,14,16,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]N[CH]N[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.335
- 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 · 3970-2183