Molecule card · MolClass #49436
24804173
24804173: 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
- 24804173Mitochondrial Fusion · compound_name
- MolClass ID
- 49436
- InChIKey
- HPEMMDGYVADACB-SFQUDFHCSA-N
- Canonical SMILES
- CCN3c1ccccc1SC3(=CC(Nc2ccccc2)=S)
- Standard InChI
- InChI=1S/C17H16N2S2/c1-2-19-14-10-6-7-11-15(14)21-17(19)12-16(20)18-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,18,20)/b17-12+
- Stored Murcko scaffold
- S1C(=C[CH]Nc2ccccc2)Nc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.651
- 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 · 24804173