Molecule card · MolClass #47773
22400500
22400500: 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
- 22400500Mitochondrial Fusion · compound_name
- MolClass ID
- 47773
- InChIKey
- QKFJKQATYZKZAQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N)OC(C)=C(C#N)C2(c1ccco1)
- Standard InChI
- InChI=1S/C14H14N2O4/c1-3-18-14(17)12-11(10-5-4-6-19-10)9(7-15)8(2)20-13(12)16/h4-6,11H,3,16H2,1-2H3
- Stored Murcko scaffold
- O1C=CC(C=C1)c2occc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.22
- 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 · 22400500