Molecule card · MolClass #42184
3714352
3714352: 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
- 3714352Mitochondrial Fusion · compound_name
- MolClass ID
- 42184
- InChIKey
- CYEJSDIIYMALPN-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(nn1c2ccccc2)C3CCCC3
- Standard InChI
- InChI=1S/C14H17N3/c15-14-10-13(11-6-4-5-7-11)16-17(14)12-8-2-1-3-9-12/h1-3,8-11H,4-7,15H2
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)C3CCCC3
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
- 2
- 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
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.363
- 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 · 3714352