Molecule card · MolClass #32312
14741093
14741093: 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
- 14741093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32312
- InChIKey
- KKTQKPMGUKEJED-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1C=C(C(=O)N(C=1)c2cccc(F)c2)Br
- Standard InChI
- InChI=1S/C13H9BrFNO3/c1-19-13(18)8-5-11(14)12(17)16(7-8)10-4-2-3-9(15)6-10/h2-7H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC=C[CH]2
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.
- 859956#43846
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.118 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.363
- 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 · 14741093