Molecule card · MolClass #42600
17509676
17509676: 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
- 17509676Mitochondrial Fusion · compound_name
- MolClass ID
- 42600
- InChIKey
- KDCGPKQNBSVSIL-HJWRWDBZSA-N
- Canonical SMILES
- CC2=CC(=O)C=C(C)C2(=NOC(=O)C=Cc1ccccc1)
- Standard InChI
- InChI=1S/C17H15NO3/c1-12-10-15(19)11-13(2)17(12)18-21-16(20)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3/b9-8-
- Stored Murcko scaffold
- N(O[CH]C=Cc1ccccc1)=C2C=C[CH]C=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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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 · 17509676