Molecule card · MolClass #48754
14741333
14741333: 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
- 14741333Mitochondrial Fusion · compound_name
- MolClass ID
- 48754
- InChIKey
- COJFMGKASSIZIX-BOLDSZDNSA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)N=C1N(C(=O)CCS1)C3(C=Cc2ccccc2)
- Standard InChI
- InChI=1S/C19H20N2O3S/c1-3-24-18(23)17-13(2)20-19-21(16(22)11-12-25-19)15(17)10-9-14-7-5-4-6-8-14/h4-10,15H,3,11-12H2,1-2H3/b10-9+/t15-/m1/s1
- Stored Murcko scaffold
- N=1C=CC(C=Cc2ccccc2)N3[CH]CCSC13
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.513
- 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 · 14741333