Molecule card · MolClass #43731
14742460
14742460: 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
- 14742460Mitochondrial Fusion · compound_name
- MolClass ID
- 43731
- InChIKey
- IOZMBKCMBOCANU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cccc(OCC)c3c(C)[n+](CC1CCCO1)c(C)c23
- Standard InChI
- InChI=1S/C20H28NO3/c1-5-22-17-10-7-11-18(23-6-2)20-15(4)21(14(3)19(17)20)13-16-9-8-12-24-16/h7,10-11,16H,5-6,8-9,12-13H2,1-4H3/q+1
- Stored Murcko scaffold
- O1CCCC1C[n+]2cc-3cccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.546
- 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 · 14742460