Molecule card · MolClass #42163
22413205
22413205: 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
- 22413205Mitochondrial Fusion · compound_name
- MolClass ID
- 42163
- InChIKey
- VNUHTNOZVNGJIU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc2c3ccccc3(C(=O)c2(cc1(C#N)))
- Standard InChI
- InChI=1S/C14H8N2O/c1-8-9(7-15)6-12-13(16-8)10-4-2-3-5-11(10)14(12)17/h2-6H,1H3
- Stored Murcko scaffold
- n1cccc2[CH]c3ccccc3-c12
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 22413205