Molecule card · MolClass #39743
17505559
17505559: 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
- 17505559Mitochondrial Fusion · compound_name
- MolClass ID
- 39743
- InChIKey
- KHRUJQGSFBGEOZ-DQMBHMMVSA-N
- Canonical SMILES
- CCC[N+]12(CCC(CC1)C(C2)=C(c3ccccc3)c4ccccc4)
- Standard InChI
- InChI=1S/C23H28N/c1-2-15-24-16-13-19(14-17-24)22(18-24)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19H,2,13-18H2,1H3/q+1/t19-,24+
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)=C3C[NH+]4CCC3CC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- 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 · 17505559