Molecule card · MolClass #47867
22400638
22400638: 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
- 22400638Mitochondrial Fusion · compound_name
- MolClass ID
- 47867
- InChIKey
- KRXUNESFGUBPOC-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc1cc(ccc1Sc3ccc(cc23)Br)C(=O)O
- Standard InChI
- InChI=1S/C15H10BrNO2S/c1-8-11-7-10(16)3-5-13(11)20-14-4-2-9(15(18)19)6-12(14)17-8/h2-7H,1H3,(H,18,19)
- Stored Murcko scaffold
- N1=Cc2ccccc2Sc3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.143
- 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 · 22400638