Molecule card · MolClass #35541
56322119
56322119: 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
- 56322119Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35541
- InChIKey
- URLVGYBLPXTDKW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(F)cc1)OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C20H20ClFN2O5S/c21-16-3-7-18(8-4-16)30(27,28)24-11-9-23(10-12-24)19(25)14-29-20(26)13-15-1-5-17(22)6-2-15/h1-8H,9-14H2
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]N2CCN(Sc3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.557
- 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 · 56322119