Molecule card · MolClass #44284
842433
842433: 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
- 842433Mitochondrial Fusion · compound_name
- MolClass ID
- 44284
- InChIKey
- YPHJVSFDBXFXEF-UHFFFAOYSA-N
- Canonical SMILES
- CCc3c(C)nc(N)n1c3(nnc1SCC(=O)Nc2ccccc2(OC))
- Standard InChI
- InChI=1S/C17H20N6O2S/c1-4-11-10(2)19-16(18)23-15(11)21-22-17(23)26-9-14(24)20-12-7-5-6-8-13(12)25-3/h5-8H,4,9H2,1-3H3,(H2,18,19)(H,20,24)
- Stored Murcko scaffold
- n1nc2ccncn2c1SC[CH]Nc3ccccc3
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.
- 846542#45060
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 132.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.79
- 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 · 842433