Molecule card · MolClass #29942
26669911
26669911: 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
- 26669911Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29942
- InChIKey
- XCDMGRZLOKLFMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccccc1Sc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C13H8N2O2S2/c16-13(17)8-3-1-2-4-10(8)19-12-9-5-6-18-11(9)14-7-15-12/h1-7H,(H,16,17)
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)c3ccsc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.492
- 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 · 26669911