Molecule card · MolClass #40647
22403363
22403363: 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
- 22403363Mitochondrial Fusion · compound_name
- MolClass ID
- 40647
- InChIKey
- DIVPLNCJJOEBOO-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)OCCc1ccccc1)C(NC(=O)N2(C))c3ccsc3
- Standard InChI
- InChI=1S/C19H20N2O3S/c1-13-16(18(22)24-10-8-14-6-4-3-5-7-14)17(15-9-11-25-12-15)20-19(23)21(13)2/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- [N]1[CH]NC(C(=C1)[CH]OCCc2ccccc2)c3cscc3
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.
No other molecules currently have this stored scaffold.
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
- 86.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.781
- 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 · 22403363