Molecule card · MolClass #40875
14727969
14727969: 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
- 14727969Mitochondrial Fusion · compound_name
- MolClass ID
- 40875
- InChIKey
- JELBDDXUKFNALO-KQWNVCNZSA-N
- Canonical SMILES
- CCON=C(C)C3=C(O)C(C)=C(c1ccccc1)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C22H22N2O3/c1-4-27-23-16(3)19-21(25)15(2)20(17-11-7-5-8-12-17)24(22(19)26)18-13-9-6-10-14-18/h5-14,25H,4H2,1-3H3/b23-16-
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=C[CH]N2c3ccccc3
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
- 3
- 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
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.704
- 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 · 14727969