Molecule card · MolClass #28586
49643913
49643913: 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
- 49643913Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28586
- InChIKey
- FWYAUDYUXDRQSA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]1cccc(c1)Br)c2cccs2
- Standard InChI
- InChI=1S/C11H9BrNOS/c12-9-3-1-5-13(7-9)8-10(14)11-4-2-6-15-11/h1-7H,8H2/q+1
- Stored Murcko scaffold
- s1cccc1[CH]C[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.
- ZINC20096217#23811
- 49673883#27896
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.451
- 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 · 49643913