Molecule card · MolClass #47128
24826920
24826920: 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
- 24826920Mitochondrial Fusion · compound_name
- MolClass ID
- 47128
- InChIKey
- YIRDBVFDSROVBN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=Cc2oc1ccc(cc1c2N3CC(C)OC(C)C3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H22N2O4/c1-11(2)7-17-18(19-9-12(3)23-13(4)10-19)15-8-14(20(21)22)5-6-16(15)24-17/h5-8,12-13H,9-10H2,1-4H3
- Stored Murcko scaffold
- o1cc(c2ccccc12)N3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.245
- 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 · 24826920