Molecule card · MolClass #32798
3713531
3713531: 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
- 3713531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32798
- InChIKey
- JBQLPVATSPZCEZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OCCC1Sc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C10H8N2O2S2/c13-10-7(1-3-14-10)16-9-6-2-4-15-8(6)11-5-12-9/h2,4-5,7H,1,3H2
- Stored Murcko scaffold
- n1cnc(SC2[CH]OCC2)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.88
- 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 · 3713531