Molecule card · MolClass #44413
24811465
24811465: 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
- 24811465Mitochondrial Fusion · compound_name
- MolClass ID
- 44413
- InChIKey
- CPQSEPWTDBIABD-UHFFFAOYSA-N
- Canonical SMILES
- COc1nc(nc(n1)n2nnc(C(C)=O)c2(C))N3CCCC3
- Standard InChI
- InChI=1S/C13H17N7O2/c1-8-10(9(2)21)17-18-20(8)12-14-11(15-13(16-12)22-3)19-6-4-5-7-19/h4-7H2,1-3H3
- Stored Murcko scaffold
- n1nn(cc1)-c2ncnc(n2)N3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.463
- 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 · 24811465