Molecule card · MolClass #42868
17433454
17433454: 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
- 17433454Mitochondrial Fusion · compound_name
- MolClass ID
- 42868
- InChIKey
- GCBXXRQRESURFP-UHFFFAOYSA-O
- Canonical SMILES
- OC(COC1CCCCC1)C[N+]2CCN(CC2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C20H30N2O3/c23-18(16-25-19-9-5-2-6-10-19)15-21-11-13-22(14-12-21)20(24)17-7-3-1-4-8-17/h1,3-4,7-8,18-19,23H,2,5-6,9-16H2/p+1
- Stored Murcko scaffold
- O(CCC[NH+]1CCN([CH]c2ccccc2)CC1)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.019
- 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 · 17433454