Molecule card · MolClass #33860
26667081
26667081: 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
- 26667081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33860
- InChIKey
- QQCGUFHSSQQWFK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)NNC=2CCCC=2(C(=O)C(F)(F)F)
- Standard InChI
- InChI=1S/C15H15F3N2O3/c1-23-10-5-2-4-9(8-10)14(22)20-19-12-7-3-6-11(12)13(21)15(16,17)18/h2,4-5,8,19H,3,6-7H2,1H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC2=CCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.158
- 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 · 26667081