Molecule card · MolClass #32025
7966388
7966388: 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
- 7966388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32025
- InChIKey
- XLQYXDKPOKZZLO-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(Cc1nc(no1)c2ccc(o2)Br)cc3(OC)
- Standard InChI
- InChI=1S/C15H13BrN2O4/c1-19-10-4-3-9(7-12(10)20-2)8-14-17-15(18-22-14)11-5-6-13(16)21-11/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2occc2)Cc3ccccc3
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
- 70.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.986
- 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 · 7966388