Molecule card · MolClass #27815
856545
856545: 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
- 856545Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27815
- InChIKey
- YNCWKPXQJZVUSK-UHFFFAOYSA-N
- Canonical SMILES
- O=S2CCCSC2(c1cccnc1)
- Standard InChI
- InChI=1S/C9H11NOS2/c11-13-6-2-5-12-9(13)8-3-1-4-10-7-8/h1,3-4,7,9H,2,5-6H2
- Stored Murcko scaffold
- n1cccc(c1)C2SCCCS2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.041
- 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 · 856545