Molecule card · MolClass #41849
17415263
17415263: 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
- 17415263Mitochondrial Fusion · compound_name
- MolClass ID
- 41849
- InChIKey
- PGXSGDSKKLJRNW-ATVHPVEESA-N
- Canonical SMILES
- Cc4ccc(c3ccc(C=C2C(=O)ON=C2(c1ccccc1))o3)c(c4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H14N2O5/c1-13-7-9-16(18(11-13)23(25)26)19-10-8-15(27-19)12-17-20(22-28-21(17)24)14-5-3-2-4-6-14/h2-12H,1H3/b17-12-
- Stored Murcko scaffold
- N=1O[CH]C(=Cc2oc(cc2)-c3ccccc3)C1c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.151
- 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 · 17415263