Molecule card · MolClass #42350
856471
856471: 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
- 856471Mitochondrial Fusion · compound_name
- MolClass ID
- 42350
- InChIKey
- YCYWHFQKGCCNCZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C#N)c2(NC1=CC(=O)CC(C)(C)C1)
- Standard InChI
- InChI=1S/C16H18N2O/c1-11-5-4-6-12(10-17)15(11)18-13-7-14(19)9-16(2,3)8-13/h4-7,18H,8-9H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.862
- 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 · 856471