Molecule card · MolClass #45514
851535
851535: 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
- 851535Mitochondrial Fusion · compound_name
- MolClass ID
- 45514
- InChIKey
- WLVGQXFRJBBXBO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)COc1ccc(cc1)CNn2nnnc2(N)
- Standard InChI
- InChI=1S/C14H21N7O2/c1-14(2,3)17-12(22)9-23-11-6-4-10(5-7-11)8-16-21-13(15)18-19-20-21/h4-7,16H,8-9H2,1-3H3,(H,17,22)(H2,15,18,20)
- Stored Murcko scaffold
- n1ncn(n1)NCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.306
- 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 · 851535