Molecule card · MolClass #26866
857845
857845: 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
- 857845Antifungal Pump Inhibitors · compound_name857845Mitochondrial Fusion · compound_name
- MolClass ID
- 26866
- InChIKey
- HEJNPQQYSRAXEJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)NC(=C1(C#N))SC
- Standard InChI
- InChI=1S/C8H10N2OS/c1-5-3-7(11)10-8(12-2)6(5)4-9/h5H,3H2,1-2H3,(H,10,11)
- Stored Murcko scaffold
- C1=CCC[CH]N1
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
- 78.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.53
- 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 · 857845
Mitochondrial Fusion
Dataset #19 · 857845