Molecule card · MolClass #45680
22403797
22403797: 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
- 22403797Mitochondrial Fusion · compound_name
- MolClass ID
- 45680
- InChIKey
- WLAFSKSWGROUMR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(C)nc(NC(=O)C(C)c1ccccc1)s2
- Standard InChI
- InChI=1S/C15H16N2O3S/c1-9(11-7-5-4-6-8-11)13(18)17-15-16-10(2)12(21-15)14(19)20-3/h4-9H,1-3H3,(H,16,17,18)
- Stored Murcko scaffold
- n1ccsc1N[CH]Cc2ccccc2
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
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.702
- 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 · 22403797