Molecule card · MolClass #50017
22407923
22407923: 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
- 22407923Mitochondrial Fusion · compound_name
- MolClass ID
- 50017
- InChIKey
- IOCCMLDPNDBVDE-PXLXIMEGSA-N
- Canonical SMILES
- CC(=NNC(NCc1ccccc1)=S)c2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C20H19N3S/c1-15(18-12-11-17-9-5-6-10-19(17)13-18)22-23-20(24)21-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H2,21,23,24)/b22-15+
- Stored Murcko scaffold
- N(=Cc1ccc2ccccc2c1)N[CH]NCc3ccccc3
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.
- 24829600#50212
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.955
- 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 · 22407923