Molecule card · MolClass #49851
22416766
22416766: 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
- 22416766Mitochondrial Fusion · compound_name
- MolClass ID
- 49851
- InChIKey
- QGFRSHALIWYLOH-UHFFFAOYSA-N
- Canonical SMILES
- c3cc(C1=CC(NC(=N1)S)c2ccc(cc2)Br)sc3
- Standard InChI
- InChI=1S/C14H11BrN2S2/c15-10-5-3-9(4-6-10)11-8-12(17-14(18)16-11)13-2-1-7-19-13/h1-8,11H,(H2,16,17,18)
- Stored Murcko scaffold
- N1=CNC(C=C1c2sccc2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 22416766