Molecule card · MolClass #34857
22409881
22409881: 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
- 22409881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34857
- InChIKey
- PXXNDLUCMKEZAT-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c1ccc(c(c1)NC(=O)c2cccc(c2)Br)Cl
- Standard InChI
- InChI=1S/C14H11BrClNO3S/c1-21(19,20)11-5-6-12(16)13(8-11)17-14(18)9-3-2-4-10(15)7-9/h2-8H,1H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.934
- 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 · 22409881