Molecule card · MolClass #33067
24789895
24789895: 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
- 24789895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33067
- InChIKey
- BPCKTMYBIIZWIM-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn3c[n+](CC(=O)c1ccc(Br)s1)c2ccccc23
- Standard InChI
- InChI=1S/C16H14BrN2OS/c1-2-9-18-11-19(13-6-4-3-5-12(13)18)10-14(20)15-7-8-16(17)21-15/h2-8,11H,1,9-10H2/q+1
- Stored Murcko scaffold
- s1cccc1[CH]C[n+]2c[nH]c3ccccc32
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.694
- 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 · 24789895