Molecule card · MolClass #50691
17505546
17505546: 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
- 17505546Mitochondrial Fusion · compound_name
- MolClass ID
- 50691
- InChIKey
- MTCQSHONQUVLPE-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(NCCSc1ccc(cc1)Cl)=S)
- Standard InChI
- InChI=1S/C16H17ClN2OS2/c1-20-15-5-3-2-4-14(15)19-16(21)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,21)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.905 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.717
- 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 · 17505546