Molecule card · MolClass #43780
24820557
24820557: 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
- 24820557Mitochondrial Fusion · compound_name
- MolClass ID
- 43780
- InChIKey
- GXZKNYKEBWZFCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1ccccc1C(=C2[N+](=O)[O-])N3CCC(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C20H18N2O4/c23-20-19(22(24)25)18(16-8-4-5-9-17(16)26-20)21-12-10-15(11-13-21)14-6-2-1-3-7-14/h1-9,15H,10-13H2
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)N3CCC(c4ccccc4)CC3
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
- 72.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.889
- 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 · 24820557