Molecule card · MolClass #49413
24806203
24806203: 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
- 24806203Mitochondrial Fusion · compound_name
- MolClass ID
- 49413
- InChIKey
- OIEWQBLQBVBKQU-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(C(=O)C(C)C)c2nnc(c1ccc(cc1)C(C)(C)C)s2
- Standard InChI
- InChI=1S/C19H27N3O2S/c1-13(2)17(23)22(11-12-24-6)18-21-20-16(25-18)14-7-9-15(10-8-14)19(3,4)5/h7-10,13H,11-12H2,1-6H3
- Stored Murcko scaffold
- n1nc(sc1)-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.815
- 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 · 24806203