Molecule card · MolClass #27189
22412103
22412103: 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
- 22412103Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27189
- InChIKey
- XXVXZFGPKATXGX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1cncc(c1)Cl)c2c(ccs2)Cl
- Standard InChI
- InChI=1S/C10H5Cl2NO2S/c11-6-3-7(5-13-4-6)15-10(14)9-8(12)1-2-16-9/h1-5H
- Stored Murcko scaffold
- n1cccc(O[CH]c2sccc2)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.125 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.533
- 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 · 22412103