Molecule card · MolClass #45075
7964567
7964567: 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
- 7964567Mitochondrial Fusion · compound_name
- MolClass ID
- 45075
- InChIKey
- JQSHFTSOVIGTDU-UHFFFAOYSA-N
- Canonical SMILES
- c1cc5OCOc5(cc1CNCc3cn2c(nnc2s3)c4ccc(cc4)Br)
- Standard InChI
- InChI=1S/C19H15BrN4O2S/c20-14-4-2-13(3-5-14)18-22-23-19-24(18)10-15(27-19)9-21-8-12-1-6-16-17(7-12)26-11-25-16/h1-7,10,21H,8-9,11H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3cc(sc13)CNCc4ccc5OCOc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.163
- 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 · 7964567