Molecule card · MolClass #49857
24787277
24787277: 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
- 24787277Mitochondrial Fusion · compound_name
- MolClass ID
- 49857
- InChIKey
- PBIHNXAJBLOCMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(cc2(NC(NCCCSC1CCCCC1)=S))Cl
- Standard InChI
- InChI=1S/C17H25ClN2S2/c1-13-8-9-14(18)12-16(13)20-17(21)19-10-5-11-22-15-6-3-2-4-7-15/h8-9,12,15H,2-7,10-11H2,1H3,(H2,19,20,21)
- Stored Murcko scaffold
- S(CCCN[CH]Nc1ccccc1)C2CCCCC2
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.
- 24790603#49635
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
- 81.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.98 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.533
- 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 · 24787277