Molecule card · MolClass #41449
859457
859457: 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
- 859457Mitochondrial Fusion · compound_name
- MolClass ID
- 41449
- InChIKey
- JMVYXOPKPKIJOX-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C2CCN(CC2)S(=O)(=O)Cc3ccccc3
- Standard InChI
- InChI=1S/C18H28N2O3S/c1-15-12-19(13-16(2)23-15)18-8-10-20(11-9-18)24(21,22)14-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3
- Stored Murcko scaffold
- O1CCN(CC1)C2CCN(SCc3ccccc3)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
- 5
- 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
- 58.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.018
- 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 · 859457