Molecule card · MolClass #46767
14731758
14731758: 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
- 14731758Mitochondrial Fusion · compound_name
- MolClass ID
- 46767
- InChIKey
- BJLANJBETFEPCB-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CCN(CC1)C(=O)c4cc3CS(=O)(=O)c2ccccc2c3s4
- Standard InChI
- InChI=1S/C19H22N2O3S2/c1-2-7-20-8-10-21(11-9-20)19(22)16-12-14-13-26(23,24)17-6-4-3-5-15(17)18(14)25-16/h3-6,12H,2,7-11,13H2,1H3
- Stored Murcko scaffold
- s1c(cc2c1-c3ccccc3SC2)[CH]N4CCNCC4
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.
- 7967895#43837
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
- 94.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.011
- 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 · 14731758