Molecule card · MolClass #39550
24797331
24797331: 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
- 24797331Mitochondrial Fusion · compound_name
- MolClass ID
- 39550
- InChIKey
- MSDVAPVFIQZCHY-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c2cc(C#N)c(nc2(C1))SC)
- Standard InChI
- InChI=1S/C13H14N2OS/c1-13(2)5-10-9(11(16)6-13)4-8(7-14)12(15-10)17-3/h4H,5-6H2,1-3H3
- Stored Murcko scaffold
- n1cccc2[CH]CCCc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 79.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.438
- 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.
Mitochondrial Fusion
Dataset #19 · 24797331