Molecule card · MolClass #35117
17434151
17434151: 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
- 17434151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35117
- InChIKey
- NFFANRPUQGNVSX-VIZOYTHASA-N
- Canonical SMILES
- c1cncc(c1)c3nnc(n3(N=Cc2ccc(Br)s2))S
- Standard InChI
- InChI=1S/C12H8BrN5S2/c13-10-4-3-9(20-10)7-15-18-11(16-17-12(18)19)8-2-1-5-14-6-8/h1-7H,(H,17,19)/b15-7+
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n(N=Cc3sccc3)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.551
- 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 · 17434151