Molecule card · MolClass #49893
22413684
22413684: 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
- 22413684Mitochondrial Fusion · compound_name
- MolClass ID
- 49893
- InChIKey
- YEJLKGBVTVLUJU-UHFFFAOYSA-N
- Canonical SMILES
- N=C3C=1CCCCC=1N(Cc2ccc(cc2)Br)C=4CCCC3=4
- Standard InChI
- InChI=1S/C19H21BrN2/c20-14-10-8-13(9-11-14)12-22-17-6-2-1-4-15(17)19(21)16-5-3-7-18(16)22/h8-11,21H,1-7,12H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2C3=C([CH]C4=C2CCCC4)CCC3
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.
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
- 27.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- 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 · 22413684