Molecule card · MolClass #34251
49734243
49734243: 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
- 49734243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34251
- InChIKey
- OEVJOPWJCUPAKY-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCOc1ccc(cc1)Br)CC(O)c2ccccc2
- Standard InChI
- InChI=1S/C17H20BrNO2/c1-19(13-17(20)14-5-3-2-4-6-14)11-12-21-16-9-7-15(18)8-10-16/h2-10,17,20H,11-13H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)CCNCCc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.692
- 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 · 49734243