Molecule card · MolClass #40779
852517
852517: 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
- 852517Mitochondrial Fusion · compound_name
- MolClass ID
- 40779
- InChIKey
- CGUOZPJVGCSZKU-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCCC(C1)C(=O)C(C#N)c2ccccc2
- Standard InChI
- InChI=1S/C15H18N2O/c1-17-9-5-8-13(11-17)15(18)14(10-16)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-9,11H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]C2CNCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.223
- 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 · 852517