Molecule card · MolClass #47400
24829755
24829755: 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
- 24829755Mitochondrial Fusion · compound_name
- MolClass ID
- 47400
- InChIKey
- NGMSZWHJRIFNGX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1(OCC))C(=O)NCC(=O)OCc3cc(cc2COCOc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H24N2O9/c1-3-30-18-6-5-14(9-19(18)31-4-2)22(26)23-10-20(25)32-12-16-8-17(24(27)28)7-15-11-29-13-33-21(15)16/h5-9H,3-4,10-13H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- O([CH]CN[CH]c1ccccc1)Cc2cccc3c2OCOC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.69
- 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 · 24829755