Molecule card · MolClass #33341
17402579
17402579: 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
- 17402579Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33341
- InChIKey
- AQZQJKUDEDUSAT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cc(n1)Sc2ccccc2Cl)CS(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H14Cl2N2O2S2/c1-12-21-14(11-26(23,24)15-8-6-13(19)7-9-15)10-18(22-12)25-17-5-3-2-4-16(17)20/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1cnc(cc1Sc2ccccc2)CSc3ccccc3
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.
- 1909403#17633
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.627
- 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 · 17402579