Molecule card · MolClass #46302
7973028
7973028: 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
- 7973028Mitochondrial Fusion · compound_name
- MolClass ID
- 46302
- InChIKey
- DMKPLKFQNBYLAC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(NCCc1ccccc1)nc2(O)
- Standard InChI
- InChI=1S/C12H14N4O/c1-9-11(17)14-12(16-15-9)13-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,16,17)
- 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.
- 16953339#44680
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.778
- 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 · 7973028