Molecule card · MolClass #44680
16953339
16953339: 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
- 16953339Mitochondrial Fusion · compound_name
- MolClass ID
- 44680
- InChIKey
- NFPBTSVUZMKITH-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCNc1nncc(O)n1)cc2(OC)
- Standard InChI
- InChI=1S/C13H16N4O3/c1-19-10-4-3-9(7-11(10)20-2)5-6-14-13-16-12(18)8-15-17-13/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17,18)
- Stored Murcko scaffold
- n1nc(ncc1)NCCc2ccccc2
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.
- 7973028#46302
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 89.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.025
- 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 · 16953339