Molecule card · MolClass #42331
7972387
7972387: 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
- 7972387Mitochondrial Fusion · compound_name
- MolClass ID
- 42331
- InChIKey
- SGZZNFAROUUEIP-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(cc(CN1CCN(C=O)CC1)c2(O))Br
- Standard InChI
- InChI=1S/C13H17BrN2O3/c1-19-12-7-11(14)6-10(13(12)18)8-15-2-4-16(9-17)5-3-15/h6-7,9,18H,2-5,8H2,1H3
- Stored Murcko scaffold
- [N]1CCN(Cc2ccccc2)CC1
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.
- 17515613#34966
- CC(C)(C)OC(=O)N1CCN(CC1)Cc1ccccc1#154543
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.008
- 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 · 7972387