Molecule card · MolClass #52114
4256742
4256742: 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
- 4256742Mitochondrial Fusion · compound_name
- MolClass ID
- 52114
- InChIKey
- HQQJPMDLXCJWKU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1N2CCCC2)Cl)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C15H14BrClN2O2/c16-13-7-6-12(21-13)15(20)18-11-5-3-4-10(17)14(11)19-8-1-2-9-19/h3-7H,1-2,8-9H2,(H,18,20)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccccc2N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.958
- 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 · 4256742