Molecule card · MolClass #44530
860009
860009: 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
- 860009Mitochondrial Fusion · compound_name
- MolClass ID
- 44530
- InChIKey
- IXOJUHLTQOUAHU-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ncn(CC(O)CN1CCOCC1)c3nc(nc23)N4CCOCC4
- Standard InChI
- InChI=1S/C16H25N7O3/c17-14-13-15(20-16(19-13)22-3-7-26-8-4-22)23(11-18-14)10-12(24)9-21-1-5-25-6-2-21/h11-12,24H,1-10,17H2
- Stored Murcko scaffold
- n1cc-2nc(nc2n(c1)CCCN3CCOCC3)N4CCOCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.63
- 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 · 860009