Molecule card · MolClass #47766
4254437
4254437: 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
- 4254437Mitochondrial Fusion · compound_name
- MolClass ID
- 47766
- InChIKey
- RSTSMVMSMDWOHJ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CN(C)C(C)CC3(NCc1ccc2OCOc2(c1))
- Standard InChI
- InChI=1S/C16H24N2O2/c1-11-9-18(3)12(2)6-14(11)17-8-13-4-5-15-16(7-13)20-10-19-15/h4-5,7,11-12,14,17H,6,8-10H2,1-3H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNC3CCNCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.176
- 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 · 4254437