Molecule card · MolClass #33684
14730096
14730096: 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
- 14730096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33684
- InChIKey
- IIGWDIUTCNZWRE-OCKHKDLRSA-N
- Canonical SMILES
- CC(=O)ON=C(C)c1ncc(cc1N2CCOCC2)C(F)(F)F
- Standard InChI
- InChI=1S/C14H16F3N3O3/c1-9(19-23-10(2)21)13-12(20-3-5-22-6-4-20)7-11(8-18-13)14(15,16)17/h7-8H,3-6H2,1-2H3/b19-9-
- Stored Murcko scaffold
- n1cccc(c1)N2CCOCC2
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.
- 14730095#42943
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.298
- 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 · 14730096