Molecule card · MolClass #31474
22413960
22413960: 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
- 22413960Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31474
- InChIKey
- SKAVWCIZFKTYDC-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)C(F)(CC)C(=O)c1ccccc12
- Standard InChI
- InChI=1S/C13H14FNO2/c1-3-13(14)11(16)9-7-5-6-8-10(9)15(4-2)12(13)17/h5-8H,3-4H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C[CH]c2ccccc12
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.
- 17510132#41944
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.128
- 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 · 22413960