Molecule card · MolClass #46640
17407475
17407475: 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
- 17407475Mitochondrial Fusion · compound_name
- MolClass ID
- 46640
- InChIKey
- SCKXHMWVTQBPIK-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nc1cc(ccc1c2(OCC))C(=O)NCc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C21H23N3O4/c1-3-9-24-21(26-4-2)16-7-6-15(11-17(16)23-24)20(25)22-12-14-5-8-18-19(10-14)28-13-27-18/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3ccc4OCOc4c3)cc12
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.
- 17407188#48349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.48
- 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 · 17407475