Molecule card · MolClass #28581
853660
853660: 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
- 853660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28581
- InChIKey
- DUKSWLVZNWKJAU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ncnc2c1c(cs2)c3ccsc3
- Standard InChI
- InChI=1S/C10H6N2OS2/c13-9-8-7(6-1-2-14-3-6)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13)
- Stored Murcko scaffold
- n1cnc2scc(-c3cscc3)c2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.128
- 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 · 853660