Molecule card · MolClass #42243
3713497
3713497: 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
- 3713497Mitochondrial Fusion · compound_name
- MolClass ID
- 42243
- InChIKey
- YYLHTWSIIVPDTB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cc(nn1(CCC#N))c2cccs2
- Standard InChI
- InChI=1S/C13H13N3O2S/c1-2-18-13(17)11-9-10(12-5-3-8-19-12)15-16(11)7-4-6-14/h3,5,8-9H,2,4,7H2,1H3
- Stored Murcko scaffold
- n1[nH]ccc1-c2sccc2
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.
- 2075042#16741
- 26730959#32266
- 24792156#40582
- CSc1n(C)nc(c2sccc2)c1C#N#154568
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.54
- 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 · 3713497