Molecule card · MolClass #42809
22412721
22412721: 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
- 22412721Mitochondrial Fusion · compound_name
- MolClass ID
- 42809
- InChIKey
- ZIKRNYNKASSPLR-CAPFRKAQSA-N
- Canonical SMILES
- OC=4Oc1ccccc1C(=Nc2ccc3ncccc3(c2))C=4[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H11N3O4/c22-18-17(21(23)24)16(13-5-1-2-6-15(13)25-18)20-12-7-8-14-11(10-12)4-3-9-19-14/h1-10,22H/b20-16+
- Stored Murcko scaffold
- n1cccc2cc(N=C3C=COc4ccccc34)ccc12
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.601
- 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 · 22412721