Molecule card · MolClass #42180
24790236
24790236: 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
- 24790236Mitochondrial Fusion · compound_name
- MolClass ID
- 42180
- InChIKey
- AIWZKEFQISYEKU-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)N(N=1)C(C#N)c2ccccc2
- Standard InChI
- InChI=1S/C14H17N3/c1-11-9-14(2,3)17(16-11)13(10-15)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3
- Stored Murcko scaffold
- N1=CCCN1Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 24790236