Molecule card · MolClass #44333
866056
866056: 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
- 866056Mitochondrial Fusion · compound_name
- MolClass ID
- 44333
- InChIKey
- JADDKAPOHCBALS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CC=3OC(N)=C(C#N)C2(C(=O)Nc1c(C)cccc12)C=3(C(=O)OC)
- Standard InChI
- InChI=1S/C19H17N3O6/c1-9-5-4-6-10-15(9)22-18(25)19(10)11(8-20)16(21)28-12(7-13(23)26-2)14(19)17(24)27-3/h4-6H,7,21H2,1-3H3,(H,22,25)
- Stored Murcko scaffold
- O1C=CC2(C=C1)[CH]Nc3ccccc32
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
- 9
- 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
- 140.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.588
- 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 · 866056