Molecule card · MolClass #37485
24783850
24783850: 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
- 24783850Mitochondrial Fusion · compound_name
- MolClass ID
- 37485
- InChIKey
- MQSHEFPBVPIQSA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccccc1SCc3nc2ccccn2c3Br
- Standard InChI
- InChI=1S/C15H11BrN2O2S/c16-14-11(17-13-7-3-4-8-18(13)14)9-21-12-6-2-1-5-10(12)15(19)20/h1-8H,9H2,(H,19,20)
- Stored Murcko scaffold
- n1c2ccccn2cc1CSc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.622
- 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 · 24783850