Molecule card · MolClass #34671
24806712
24806712: 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
- 24806712Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34671
- InChIKey
- WOKQFWXMZVKSIJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)C(NC(=O)c2ccc(F)c(F)c2)=S
- Standard InChI
- InChI=1S/C15H17F2N3O3S/c1-2-23-15(22)20-7-5-19(6-8-20)14(24)18-13(21)10-3-4-11(16)12(17)9-10/h3-4,9H,2,5-8H2,1H3,(H,18,21,24)
- Stored Murcko scaffold
- [N]1CCN([CH]N[CH]c2ccccc2)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.481
- 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 · 24806712