Molecule card · MolClass #38475
851132
851132: 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
- 851132Mitochondrial Fusion · compound_name
- MolClass ID
- 38475
- InChIKey
- KABLSYLYUHTGDD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ncn(CC(COC(C)=O)OC(C)=O)c2ncnc12
- Standard InChI
- InChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-12)19(7-17-13)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,18,20)
- Stored Murcko scaffold
- n1c[nH]c-2ncnc2c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.347
- 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 · 851132