Molecule card · MolClass #50949
17414233
17414233: 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
- 17414233Mitochondrial Fusion · compound_name
- MolClass ID
- 50949
- InChIKey
- AEWGPQMCYWKKAB-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H20N2O5S/c1-14-10-12-19(13-11-14)26(23,24)18-8-6-17(7-9-18)25-16-4-2-15(3-5-16)20(21)22/h2-9,14H,10-13H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(SN3CCCCC3)cc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.855
- 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 · 17414233