Molecule card · MolClass #51887
14723550
14723550: 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
- 14723550Mitochondrial Fusion · compound_name
- MolClass ID
- 51887
- InChIKey
- VQYZZPLRCWHTKJ-CPNJWEJPSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc(C=NNc1nc(nc(n1)N2CCCCC2)N3CCCCC3)o4
- Standard InChI
- InChI=1S/C18H24N8O3/c27-26(28)15-8-7-14(29-15)13-19-23-16-20-17(24-9-3-1-4-10-24)22-18(21-16)25-11-5-2-6-12-25/h7-8,13H,1-6,9-12H2,(H,20,21,22,23)/b19-13+
- Stored Murcko scaffold
- N(=Cc1occc1)Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 14723550