Molecule card · MolClass #47106
14736734
14736734: 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
- 14736734Mitochondrial Fusion · compound_name
- MolClass ID
- 47106
- InChIKey
- PLRUFJPPMTZOML-UHFFFAOYSA-N
- Canonical SMILES
- O=C4N(Nc1ccccc1)C(c2ccc(cc2)Br)C34(CCCCC3)
- Standard InChI
- InChI=1S/C20H21BrN2O/c21-16-11-9-15(10-12-16)18-20(13-5-2-6-14-20)19(24)23(18)22-17-7-3-1-4-8-17/h1,3-4,7-12,18,22H,2,5-6,13-14H2
- Stored Murcko scaffold
- c1ccc(cc1)NN2[CH]C3(CCCCC3)C2c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.067
- 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 · 14736734