Molecule card · MolClass #51275
17386454
17386454: 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
- 17386454Mitochondrial Fusion · compound_name
- MolClass ID
- 51275
- InChIKey
- OIPDXYUJILSFOD-UHFFFAOYSA-N
- Canonical SMILES
- CCn3nc(C)c(C(=O)Nc1cc(cc(c1)[N+](=O)[O-])Oc2cc(C)cc(C)c2)c3(C)
- Standard InChI
- InChI=1S/C22H24N4O4/c1-6-25-16(5)21(15(4)24-25)22(27)23-17-10-18(26(28)29)12-20(11-17)30-19-8-13(2)7-14(3)9-19/h7-12H,6H2,1-5H3,(H,23,27)
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]Nc2cccc(Oc3ccccc3)c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.573
- 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 · 17386454