Molecule card · MolClass #31318
17411396
17411396: 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
- 17411396Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31318
- InChIKey
- WFYYZGMYVNZPIR-UHFFFAOYSA-N
- Canonical SMILES
- CC1=C(CCO)C(=O)N(C)N1C(=O)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C14H15FN2O3/c1-9-12(7-8-18)14(20)16(2)17(9)13(19)10-3-5-11(15)6-4-10/h3-6,18H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.697
- 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 · 17411396