Molecule card · MolClass #45640
14746796
14746796: 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
- 14746796Mitochondrial Fusion · compound_name
- MolClass ID
- 45640
- InChIKey
- YRYJYMUTSSWCJK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n3nnnc3(NCCCN2CCOCC2)
- Standard InChI
- InChI=1S/C14H20N6O/c1-2-5-13(6-3-1)20-14(16-17-18-20)15-7-4-8-19-9-11-21-12-10-19/h1-3,5-6H,4,7-12H2,(H,15,16,18)
- Stored Murcko scaffold
- n1nc(NCCCN2CCOCC2)n(n1)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.725
- 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 · 14746796