Molecule card · MolClass #44020
4258147
4258147: 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
- 4258147Mitochondrial Fusion · compound_name
- MolClass ID
- 44020
- InChIKey
- BJXWKDYLCKBAMS-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)CC2(CC(=O)N(Cc1ccccc1)C2)C3(=O)
- Standard InChI
- InChI=1S/C15H16N2O3/c1-16-12(18)7-15(14(16)20)8-13(19)17(10-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
- Stored Murcko scaffold
- [N]1[CH]CC2([CH]1)C[CH]N(Cc3ccccc3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.208
- 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 · 4258147