Molecule card · MolClass #30366
26664782
26664782: 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
- 26664782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30366
- InChIKey
- ZGECPZHXUNAVFE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cccc2cccc(C=C1Br)c23
- Standard InChI
- InChI=1S/C13H7BrO/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7H
- Stored Murcko scaffold
- c1cc2cccc3cccc(c1)c23
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.098 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.845
- 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 · 26664782