Molecule card · MolClass #47634
17510355
17510355: 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
- 17510355Mitochondrial Fusion · compound_name
- MolClass ID
- 47634
- InChIKey
- GONONYLLCGBILB-NSIKDUERSA-N
- Canonical SMILES
- COc1cccc(c1)C=C2N=C(OC2(=O))c3cncc(c3)Br
- Standard InChI
- InChI=1S/C16H11BrN2O3/c1-21-13-4-2-3-10(5-13)6-14-16(20)22-15(19-14)11-7-12(17)9-18-8-11/h2-9H,1H3/b14-6-
- Stored Murcko scaffold
- n1cccc(c1)C2=NC([CH]O2)=Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.239
- 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 · 17510355