Molecule card · MolClass #47787
17402559
17402559: 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
- 17402559Mitochondrial Fusion · compound_name
- MolClass ID
- 47787
- InChIKey
- YLGOXBMFCHMBED-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c(CN1C(C)=C(C#N)CCC1(=O))c(C)c2
- Standard InChI
- InChI=1S/C17H20N2O/c1-11-7-12(2)16(13(3)8-11)10-19-14(4)15(9-18)5-6-17(19)20/h7-8H,5-6,10H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2C=CCC[CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.673
- 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 · 17402559