Molecule card · MolClass #33160
4264409
4264409: 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
- 4264409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33160
- InChIKey
- UQWDYEJQTWTUHO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC1(C(=O)NC(C)=C1(C(=O)OC))C(F)(F)F
- Standard InChI
- InChI=1S/C11H13F3N2O5/c1-4-21-9(19)16-10(11(12,13)14)6(7(17)20-3)5(2)15-8(10)18/h4H2,1-3H3,(H,15,18)(H,16,19)
- Stored Murcko scaffold
- C1=CC[CH]N1
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
- 7
- 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
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.169
- 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 · 4264409