Molecule card · MolClass #34281
49725439
49725439: 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
- 49725439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34281
- InChIKey
- YDUCVENTETXRGN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCO1)C2CCCN(C2)S(=O)(=O)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C18H23F3N2O4S/c19-18(20,21)14-5-1-7-16(10-14)28(25,26)23-8-2-4-13(12-23)17(24)22-11-15-6-3-9-27-15/h1,5,7,10,13,15H,2-4,6,8-9,11-12H2,(H,22,24)
- Stored Murcko scaffold
- O1CCCC1CN[CH]C2CN(Sc3ccccc3)CCC2
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
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.094
- 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 · 49725439