Molecule card · MolClass #33853
24800726
24800726: 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
- 24800726Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33853
- InChIKey
- VUZISXBSMGIECV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(CN1CCNC(=O)C1(CC(=O)NCC(F)(F)F))o2
- Standard InChI
- InChI=1S/C14H18F3N3O3/c1-9-2-3-10(23-9)7-20-5-4-18-13(22)11(20)6-12(21)19-8-14(15,16)17/h2-3,11H,4-8H2,1H3,(H,18,22)(H,19,21)
- Stored Murcko scaffold
- o1cccc1CN2C[CH]NCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.526
- 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 · 24800726