Molecule card · MolClass #31634
49666327
49666327: 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
- 49666327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31634
- InChIKey
- XIQYAIZNKGJCSK-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(ccn1)NC2CCCCC2
- Standard InChI
- InChI=1S/C12H15F3N2/c13-12(14,15)11-8-10(6-7-16-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)
- Stored Murcko scaffold
- n1ccc(cc1)NC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.258
- 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 · 49666327