Molecule card · MolClass #31331
17411979
17411979: 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
- 17411979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31331
- InChIKey
- VOVDBCMWGXKLHQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1nccs1)n2nc(c(c2(C))Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H10BrN5O3S/c1-5-7(11)8(16(18)19)14-15(5)6(2)9(17)13-10-12-3-4-20-10/h3-4,6H,1-2H3,(H,12,13,17)
- Stored Murcko scaffold
- n1ccsc1N[CH]Cn2nccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.639
- 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 · 17411979