Molecule card · MolClass #30361
47196073
47196073: 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
- 47196073Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30361
- InChIKey
- HIPUXICOPWMHGF-UHFFFAOYSA-N
- Canonical SMILES
- C=C(c1cccc(c1)Br)[n+]2ccccc2
- Standard InChI
- InChI=1S/C13H11BrN/c1-11(15-8-3-2-4-9-15)12-6-5-7-13(14)10-12/h2-10H,1H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH][n+]2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.137 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.356
- 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 · 47196073