Molecule card · MolClass #51811
14727580
14727580: 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
- 14727580Mitochondrial Fusion · compound_name
- MolClass ID
- 51811
- InChIKey
- UFPPTMYOHYTKTC-RCCKNPSSSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc(C=NNc1nc(nc(n1)N2CCCCCC2)N3CCCCCC3)o4
- Standard InChI
- InChI=1S/C20H28N8O3/c29-28(30)17-10-9-16(31-17)15-21-25-18-22-19(26-11-5-1-2-6-12-26)24-20(23-18)27-13-7-3-4-8-14-27/h9-10,15H,1-8,11-14H2,(H,22,23,24,25)/b21-15+
- Stored Murcko scaffold
- N(=Cc1occc1)Nc2nc(nc(n2)N3CCCCCC3)N4CCCCCC4
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
- 428.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.268
- 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 · 14727580