Molecule card · MolClass #42893
4242749
4242749: 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
- 4242749Mitochondrial Fusion · compound_name
- MolClass ID
- 42893
- InChIKey
- MLJFGEAJQYNJQU-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)CCN1C(=O)C2CC=C(CC2(C1(=O)))Cl)
- Standard InChI
- InChI=1S/C18H19ClN2O4/c1-25-15-5-3-2-4-14(15)20-16(22)8-9-21-17(23)12-7-6-11(19)10-13(12)18(21)24/h2-6,12-13H,7-10H2,1H3,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCN2[CH]C3CC=CCC3[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.676
- 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 · 4242749