Molecule card · MolClass #46658
17432464
17432464: 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
- 17432464Mitochondrial Fusion · compound_name
- MolClass ID
- 46658
- InChIKey
- JZQRZRCNWGOGGU-OEIKEGJISA-N
- Canonical SMILES
- COc1ccc(cc1)C=NN=Cc3cnc(O)c(C#N)c3(Nc2ccccc2)
- Standard InChI
- InChI=1S/C21H17N5O2/c1-28-18-9-7-15(8-10-18)12-24-25-14-16-13-23-21(27)19(11-22)20(16)26-17-5-3-2-4-6-17/h2-10,12-14H,1H3,(H2,23,26,27)/b24-12+,25-14+
- Stored Murcko scaffold
- N(N=Cc1cnccc1Nc2ccccc2)=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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.656
- 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 · 17432464