Molecule card · MolClass #38596
22402192
22402192: 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
- 22402192Mitochondrial Fusion · compound_name
- MolClass ID
- 38596
- InChIKey
- IOQZTLHKRCMZHC-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nn2cnnc2
- Standard InChI
- InChI=1S/C9H7N7O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,10H2,(H,13,17)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.259
- 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 · 22402192