Molecule card · MolClass #30333
26731233
26731233: 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
- 26731233Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30333
- InChIKey
- QASGPUPCOAYNFP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c1ccc(cc1)Cl)c2c3ccnn3S(=O)(=O)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C19H13Cl2N3O3S/c1-12-18(19(23-27-12)13-2-4-14(20)5-3-13)17-10-11-22-24(17)28(25,26)16-8-6-15(21)7-9-16/h2-11H,1H3
- Stored Murcko scaffold
- n1occ(c1-c2ccccc2)-c3ccnn3Sc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.575
- 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 · 26731233