Molecule card · MolClass #49028
24837589
24837589: 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
- 24837589Mitochondrial Fusion · compound_name
- MolClass ID
- 49028
- InChIKey
- ZMYLPJFGIDIKKI-CPNJWEJPSA-N
- Canonical SMILES
- COc2ccccc2(C(C)=NNC(NCc1ccccc1)=S)
- Standard InChI
- InChI=1S/C17H19N3OS/c1-13(15-10-6-7-11-16(15)21-2)19-20-17(22)18-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H2,18,20,22)/b19-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]NCc2ccccc2
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.
- 24836824#49332
- 24827732#49350
- 22403682#50174
- 17403588#51190
- RDR 00802#60515
- RDR 00803#80580
- CC(NC(=S)NN=Cc1ccccc1O)c1ccccc1#150840
- CC(NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1#151821
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 24837589