Molecule card · MolClass #44739
4257000
4257000: 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
- 4257000Mitochondrial Fusion · compound_name
- MolClass ID
- 44739
- InChIKey
- OHBWIMGUSXHAER-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2CC=C(CC2(C(=O)NCc1ccccc1))Cl
- Standard InChI
- InChI=1S/C15H16ClNO3/c16-11-6-7-12(15(19)20)13(8-11)14(18)17-9-10-4-2-1-3-5-10/h1-6,12-13H,7-9H2,(H,17,18)(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]C2CC=CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.483
- 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 · 4257000