Molecule card · MolClass #52413
858095
858095: 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
- 858095Mitochondrial Fusion · compound_name
- MolClass ID
- 52413
- InChIKey
- CEKUCPDPBKGULU-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)Nc2ccc3nsnc3(c2)
- Standard InChI
- InChI=1S/C14H11N3O3S/c1-7-5-12(18)20-8(2)13(7)14(19)15-9-3-4-10-11(6-9)17-21-16-10/h3-6H,1-2H3,(H,15,19)
- Stored Murcko scaffold
- n1snc2cc(ccc12)N[CH]C3=CO[CH]C=C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.122
- 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 · 858095