Molecule card · MolClass #45829
4247385
4247385: 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
- 4247385Mitochondrial Fusion · compound_name
- MolClass ID
- 45829
- InChIKey
- DJZZJABZXHWXKR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2C(=O)C=C(CC2(c1ccccc1))c3ccco3
- Standard InChI
- InChI=1S/C18H16O3/c1-12(19)18-15(13-6-3-2-4-7-13)10-14(11-16(18)20)17-8-5-9-21-17/h2-9,11,15,18H,10H2,1H3
- Stored Murcko scaffold
- o1cccc1C2=C[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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.667
- 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 · 4247385