Molecule card · MolClass #45076
3713336
3713336: 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
- 3713336Mitochondrial Fusion · compound_name
- MolClass ID
- 45076
- InChIKey
- PCKQRRYQJKRHIT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nnnn4(CCOCCn3nnnc3(c2ccccc2))
- Standard InChI
- InChI=1S/C18H18N8O/c1-3-7-15(8-4-1)17-19-21-23-25(17)11-13-27-14-12-26-18(20-22-24-26)16-9-5-2-6-10-16/h1-10H,11-14H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)CCOCCn3nnnc3-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.926
- 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 · 3713336