Molecule card · MolClass #46554
852042
852042: 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
- 852042Mitochondrial Fusion · compound_name
- MolClass ID
- 46554
- InChIKey
- PYQWDQPEVCAOFG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc1cccc(c1)C3C(=C(O)C(=O)N3(c2nccs2))C(=O)c4ccc(C)o4
- Standard InChI
- InChI=1S/C22H18N2O5S/c1-3-10-28-15-6-4-5-14(12-15)18-17(19(25)16-8-7-13(2)29-16)20(26)21(27)24(18)22-23-9-11-30-22/h3-9,11-12,18,26H,1,10H2,2H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C=C([CH]c3occc3)C2c4ccccc4
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.
- 7976437#46338
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.054
- 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 · 852042