Molecule card · MolClass #37989
22408619
22408619: 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
- 22408619Mitochondrial Fusion · compound_name
- MolClass ID
- 37989
- InChIKey
- QPFMVKFJCPVERI-YFHOEESVSA-N
- Canonical SMILES
- CCOC=C1N=C(OC1(=O))c2ccc(F)cc2
- Standard InChI
- InChI=1S/C12H10FNO3/c1-2-16-7-10-12(15)17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3/b10-7-
- Stored Murcko scaffold
- n1ccoc1-c2ccccc2
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.
- 3037002#17893
- ZINC01495950#23454
- 17406886#38887
- 14727846#39123
- 857399#40858
- 4246522#52166
- 4245002#52179
- CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
- COc1cccc(c1)c1oc(N)c(n1)C#N#154896
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.649
- 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 · 22408619