Molecule card · MolClass #47949
3717603
3717603: 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
- 3717603Mitochondrial Fusion · compound_name
- MolClass ID
- 47949
- InChIKey
- HHCIQOTTXHHMFI-JLHYYAGUSA-N
- Canonical SMILES
- O=S(=O)(C=Cc1ccccc1)NCCc2ccccn2
- Standard InChI
- InChI=1S/C15H16N2O2S/c18-20(19,13-10-14-6-2-1-3-7-14)17-12-9-15-8-4-5-11-16-15/h1-8,10-11,13,17H,9,12H2/b13-10+
- Stored Murcko scaffold
- n1ccccc1CCNSC=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.178
- 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 · 3717603