Molecule card · MolClass #50000
22408509
22408509: 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
- 22408509Mitochondrial Fusion · compound_name
- MolClass ID
- 50000
- InChIKey
- DZNBXEIKFUIGLO-GXDHUFHOSA-N
- Canonical SMILES
- CC2CCCCC2(NC(=O)C(C#N)=Cc1ccccc1(F))
- Standard InChI
- InChI=1S/C17H19FN2O/c1-12-6-2-5-9-16(12)20-17(21)14(11-19)10-13-7-3-4-8-15(13)18/h3-4,7-8,10,12,16H,2,5-6,9H2,1H3,(H,20,21)/b14-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]NC2CCCCC2
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.
- 24828930#49013
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.626
- 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 · 22408509