Molecule card · MolClass #32131
49666447
49666447: 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
- 49666447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32131
- InChIKey
- FGIPKQMWOUMGRH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN3c1ccc(cc1C(O)(c2ccccc2)C3(=O))Br
- Standard InChI
- InChI=1S/C18H18BrNO2/c1-2-3-11-20-16-10-9-14(19)12-15(16)18(22,17(20)21)13-7-5-4-6-8-13/h4-10,12,22H,2-3,11H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C(c2ccccc2)c3ccccc13
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.
- AZM934#92913
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.478
- 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 · 49666447