Molecule card · MolClass #28493
4242171
4242171: 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
- 4242171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28493
- InChIKey
- IRFSBSIQCXQMPJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(O)n1)C=2CC(O)(ON=2)C(F)(F)F
- Standard InChI
- InChI=1S/C11H11F3N2O3/c1-5-3-6(2)15-9(17)8(5)7-4-10(18,19-16-7)11(12,13)14/h3,18H,4H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1cccc(c1)C2=NOCC2
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
- 3
- 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
- 74.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.063
- 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 · 4242171