Molecule card · MolClass #39696
24810698
24810698: 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
- 24810698Mitochondrial Fusion · compound_name
- MolClass ID
- 39696
- InChIKey
- HMPRMGSAFZGPQY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[N+]2(CC#Cc1ccccc1)(CCOCC2))c3ccccc3
- Standard InChI
- InChI=1S/C21H22NO2/c23-21(20-11-5-2-6-12-20)18-22(14-16-24-17-15-22)13-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12H,13-18H2/q+1
- Stored Murcko scaffold
- C(#CC[N+]1(C[CH]c2ccccc2)CCOCC1)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.
- 24810156#40719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.203
- 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 · 24810698