Molecule card · MolClass #50697
17505598
17505598: 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
- 17505598Mitochondrial Fusion · compound_name
- MolClass ID
- 50697
- InChIKey
- VPMWGEHWRUKTCZ-CSKARUKUSA-N
- Canonical SMILES
- O=C(CCN2C(=O)C(=Cc1cccs1)SC2=S)NC3=NCCS3
- Standard InChI
- InChI=1S/C14H13N3O2S4/c18-11(16-13-15-4-7-22-13)3-5-17-12(19)10(23-14(17)20)8-9-2-1-6-21-9/h1-2,6,8H,3-5,7H2,(H,15,16,18)/b10-8+
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]CCN2[CH]SC(=Cc3sccc3)[CH]2
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.
- 17504757#50696
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.575
- 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 · 17505598