Molecule card · MolClass #42046
17387710
17387710: 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
- 17387710Mitochondrial Fusion · compound_name
- MolClass ID
- 42046
- InChIKey
- DDUUISZYHIQWJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3C(=O)Cc1ccccc1Sc23
- Standard InChI
- InChI=1S/C15H12OS/c1-10-5-4-7-12-13(16)9-11-6-2-3-8-14(11)17-15(10)12/h2-8H,9H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2[CH]Cc3ccccc13
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.
- 22412936#46245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.827
- 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 · 17387710