Molecule card · MolClass #30365
848981
848981: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 848981Antifungal Pump Inhibitors · compound_name848981Mitochondrial Fusion · compound_name
- MolClass ID
- 30365
- InChIKey
- PQLUCKHQIOHHKT-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CSC(=NC=1(C))S
- Standard InChI
- InChI=1S/C6H9NS2/c1-4-3-9-6(8)7-5(4)2/h3H2,1-2H3,(H,7,8)
- Stored Murcko scaffold
- N1=CSCC=C1
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
- 1
- 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
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.998
- 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 · 848981
Mitochondrial Fusion
Dataset #19 · 848981