Molecule card · MolClass #27133
17402000
17402000: 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
- 17402000Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27133
- InChIKey
- NKHNCOZLINMPOJ-MLPAPPSSSA-N
- Canonical SMILES
- OC(=Cc1nc2ncc(cc2(nc1(O)))Br)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C15H9BrFN3O2/c16-9-5-11-14(18-7-9)19-12(15(22)20-11)6-13(21)8-1-3-10(17)4-2-8/h1-7,21H,(H,20,22)/b13-6-
- Stored Murcko scaffold
- n1cccc2ncc(nc12)C=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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.422
- 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 · 17402000