Molecule card · MolClass #45681
24812584
24812584: 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
- 24812584Mitochondrial Fusion · compound_name
- MolClass ID
- 45681
- InChIKey
- YJCWVVMSKZPPEW-GDNBJRDFSA-N
- Canonical SMILES
- Cc2ccc3OC(=O)C(C=C(O)c1ccccc1)=Nc3(c2)
- Standard InChI
- InChI=1S/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10-
- Stored Murcko scaffold
- N1=C([CH]Oc2ccccc12)C=Cc3ccccc3
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.
- 24822017#30919
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.402
- 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 · 24812584