Molecule card · MolClass #36692
22405698
22405698: 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
- 22405698Mitochondrial Fusion · compound_name
- MolClass ID
- 36692
- InChIKey
- BZZCSPILZMQLLQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)c1ccccc1)OCC2=CC(=O)N3C=C(C=CC3(=N2))Br
- Standard InChI
- InChI=1S/C18H14BrN3O4/c19-13-6-7-15-21-14(8-16(23)22(15)10-13)11-26-17(24)9-20-18(25)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,25)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]CN[CH]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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.48
- 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 · 22405698