Molecule card · MolClass #35531
17388582
17388582: 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
- 17388582Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35531
- InChIKey
- XLICKNCKSZNINK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1Cl)c2cc(ccc2N3CCOCC3)S(=O)(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C22H26ClN3O4S/c23-19-6-2-3-7-20(19)24-22(27)18-16-17(31(28,29)26-10-4-1-5-11-26)8-9-21(18)25-12-14-30-15-13-25/h2-3,6-9,16H,1,4-5,10-15H2,(H,24,27)
- Stored Murcko scaffold
- O1CCN(c2ccc(SN3CCCCC3)cc2[CH]Nc4ccccc4)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.496
- 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 · 17388582