Molecule card · MolClass #51768
14728102
14728102: 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
- 14728102Mitochondrial Fusion · compound_name
- MolClass ID
- 51768
- InChIKey
- JRTLUGYXECJETE-QQTULTPQSA-N
- Canonical SMILES
- COC(=O)C3C(=O)C(=C(O)OC)C(c1ccc(C)cc1)C(C#N)(C#N)C3(c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C26H24N2O5/c1-15-5-9-17(10-6-15)21-19(24(30)32-3)23(29)20(25(31)33-4)22(26(21,13-27)14-28)18-11-7-16(2)8-12-18/h5-12,19,21-22,31H,1-4H3/b25-20-
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH][CH]CC(c3ccccc3)C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.4
- 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 · 14728102