Molecule card · MolClass #36007
856185
856185: 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
- 856185Mitochondrial Fusion · compound_name
- MolClass ID
- 36007
- InChIKey
- FEHRBWAOGBNWOI-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC1=C(C#N)Cn3ccc2cccc1c23
- Standard InChI
- InChI=1S/C14H10N2O2/c1-9(17)18-14-11(7-15)8-16-6-5-10-3-2-4-12(14)13(10)16/h2-6H,8H2,1H3
- Stored Murcko scaffold
- c1cc2ccn3c2c(c1)C=CC3
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.
- 17506179#27783
- CC1=CC(C)(C)n2c(=O)c(=O)c3cc(O)cc1c23#152952
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
- 55.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.312
- 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 · 856185