Molecule card · MolClass #35014
17510695
17510695: 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
- 17510695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35014
- InChIKey
- WPKGNQHZTUXUMN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1)C(C)NC(=O)CCS(=O)(=O)Cc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C22H28ClNO4S/c1-3-4-13-28-21-10-8-19(9-11-21)17(2)24-22(25)12-14-29(26,27)16-18-6-5-7-20(23)15-18/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- S(Cc1ccccc1)CC[CH]NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.982 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.923
- 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 · 17510695