Molecule card · MolClass #28597
47202283
47202283: 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
- 47202283Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28597
- InChIKey
- XKQUVVJRNSAZOZ-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc3c(c1)c(cc2nc(oc23)S)Cl
- Standard InChI
- InChI=1S/C10H5ClN2OS/c11-6-4-7-9(14-10(15)13-7)8-5(6)2-1-3-12-8/h1-4H,(H,13,15)
- Stored Murcko scaffold
- n1coc2c1ccc3cccnc32
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.679 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.32
- 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 · 47202283