Molecule card · MolClass #26086
858263
858263: 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
- 858263Antifungal Pump Inhibitors · compound_name858263Mitochondrial Fusion · compound_name
- MolClass ID
- 26086
- InChIKey
- LYSFPFQMXBYIFQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1CC2=C(C#N)C(=N)SC(=C2(CO1))S
- Standard InChI
- InChI=1S/C12H14N2OS2/c1-6(2)10-3-7-8(4-13)11(14)17-12(16)9(7)5-15-10/h6,10,14,16H,3,5H2,1-2H3
- Stored Murcko scaffold
- O1CC2=CS[CH]C=C2CC1
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
- 120.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.409
- 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 · 858263
Mitochondrial Fusion
Dataset #19 · 858263