Molecule card · MolClass #33610
26658930
26658930: 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
- 26658930Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33610
- InChIKey
- QKOHDTUYTWQQLO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C[n+]2cccc(c2)Br
- Standard InChI
- InChI=1S/C14H13BrNO2/c1-18-13-6-4-11(5-7-13)14(17)10-16-8-2-3-12(15)9-16/h2-9H,10H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.304
- 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 · 26658930