Molecule card · MolClass #34952
17516697
17516697: 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
- 17516697Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34952
- InChIKey
- UFBIFEOBXHYQPP-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(=O)CNc1ccc(F)c(c1)Cl)
- Standard InChI
- InChI=1S/C15H14ClFN2O2/c1-21-14-5-3-2-4-13(14)19-15(20)9-18-10-6-7-12(17)11(16)8-10/h2-8,18H,9H2,1H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CNc2ccccc2
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.
- 22416882#34788
- 22410334#49964
- 7977407#51945
- 3716494#52239
- COc1ccc(Cl)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O#152341
- Cc1cccc(C)c1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O#152351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.104
- 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 · 17516697