Molecule card · MolClass #42650
17388407
17388407: 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
- 17388407Mitochondrial Fusion · compound_name
- MolClass ID
- 42650
- InChIKey
- KEKNCTJRQKEQJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)SCC(=O)C2=C(N)N(C)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C13H15N5O4S/c1-6-4-8(20)16-12(15-6)23-5-7(19)9-10(14)17(2)13(22)18(3)11(9)21/h4H,5,14H2,1-3H3,(H,15,16,20)
- Stored Murcko scaffold
- n1cncc(c1)[CH]CSc2ncccn2
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.
- 17385652#42763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.298
- 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 · 17388407