Molecule card · MolClass #33294
47193770
47193770: 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
- 47193770Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33294
- InChIKey
- LPZYNTVGLHCWNE-SXGWCWSVSA-N
- Canonical SMILES
- O=C(NCC1CC1)C2(CC(CCCO2)=CCc3ccccc3)C(F)(F)F
- Standard InChI
- InChI=1S/C20H24F3NO2/c21-20(22,23)19(18(25)24-14-17-10-11-17)13-16(7-4-12-26-19)9-8-15-5-2-1-3-6-15/h1-3,5-6,9,17H,4,7-8,10-14H2,(H,24,25)/b16-9-
- Stored Murcko scaffold
- O1CCCC(=CCc2ccccc2)CC1[CH]NCC3CC3
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
- 3
- 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
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.011
- 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 · 47193770