Molecule card · MolClass #50605
17508111
17508111: 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
- 17508111Mitochondrial Fusion · compound_name
- MolClass ID
- 50605
- InChIKey
- LORAIYRAEUJSOA-YDZHTSKRSA-N
- Canonical SMILES
- Oc3ccc(c(C=NNC(=O)COc1ccc(cc1)c2ccccc2)c3)Br
- Standard InChI
- InChI=1S/C21H17BrN2O3/c22-20-11-8-18(25)12-17(20)13-23-24-21(26)14-27-19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-13,25H,14H2,(H,24,26)/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]COc2ccc(cc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.008
- 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 · 17508111