Molecule card · MolClass #31352
24823540
24823540: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24823540Antifungal Pump Inhibitors · compound_name24823540Mitochondrial Fusion · compound_name
- MolClass ID
- 31352
- InChIKey
- IVNBXSULENOYRG-MKMNVTDBSA-N
- Canonical SMILES
- O=C(O)CC2C(=O)NC(NN=Cc1ccc(cc1)Br)S2
- Standard InChI
- InChI=1S/C12H12BrN3O3S/c13-8-3-1-7(2-4-8)6-14-16-12-15-11(19)9(20-12)5-10(17)18/h1-4,6,9,12,16H,5H2,(H,15,19)(H,17,18)/b14-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)NC2SC[CH]N2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24823540
Mitochondrial Fusion
Dataset #19 · 24823540