Molecule card · MolClass #35360
7977588
7977588: 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
- 7977588Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35360
- InChIKey
- ZAUCWIFUVPPXSC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN(c1ccc(c(c1)C(F)(F)F)Cl)S(=O)(=O)c2ccccc2)N3CCOCC3
- Standard InChI
- InChI=1S/C19H18ClF3N2O4S/c20-17-7-6-14(12-16(17)19(21,22)23)25(13-18(26)24-8-10-29-11-9-24)30(27,28)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
- Stored Murcko scaffold
- O1CCN([CH]CN(Sc2ccccc2)c3ccccc3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.739
- 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 · 7977588