Molecule card · MolClass #29678
856915
856915: 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
- 856915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29678
- InChIKey
- RXZPMWULQMMBJK-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(c1ccc(Br)s1)c(Br)s2
- Standard InChI
- InChI=1S/C7H4Br2N2S2/c8-4-2-1-3(12-4)5-6(9)13-7(10)11-5/h1-2H,(H2,10,11)
- Stored Murcko scaffold
- n1cscc1-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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.06 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.949
- 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 · 856915