Molecule card · MolClass #47797
24813266
24813266: 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
- 24813266Mitochondrial Fusion · compound_name
- MolClass ID
- 47797
- InChIKey
- LPYWLSGKERDNJZ-UHFFFAOYSA-N
- Canonical SMILES
- CCn2cc(c1ccccc12)C3=NC(CCSC)CO3
- Standard InChI
- InChI=1S/C16H20N2OS/c1-3-18-10-14(13-6-4-5-7-15(13)18)16-17-12(11-19-16)8-9-20-2/h4-7,10,12H,3,8-9,11H2,1-2H3
- Stored Murcko scaffold
- N1=C(OCC1)c2c[nH]c3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.251
- 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 · 24813266