Molecule card · MolClass #52509
845255
845255: 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
- 845255Mitochondrial Fusion · compound_name
- MolClass ID
- 52509
- InChIKey
- HXLGBQLQPXTICB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)Nc3nc(NCc2ccco2)nc(n3)N4CCOCC4
- Standard InChI
- InChI=1S/C21H26N6O2/c1-15(2)16-5-7-17(8-6-16)23-20-24-19(22-14-18-4-3-11-29-18)25-21(26-20)27-9-12-28-13-10-27/h3-8,11,15H,9-10,12-14H2,1-2H3,(H2,22,23,24,25,26)
- Stored Murcko scaffold
- n1c(nc(nc1NCc2occc2)N3CCOCC3)Nc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.682
- 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 · 845255