Molecule card · MolClass #49200
24816674
24816674: 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
- 24816674Mitochondrial Fusion · compound_name
- MolClass ID
- 49200
- InChIKey
- IGQDDGBPQUBHFV-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C1=C(CCS1)N=C2SCc3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
- Stored Murcko scaffold
- n1cc2SCCc2nc1SCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 24816674