Molecule card · MolClass #45944
24788331
24788331: 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
- 24788331Mitochondrial Fusion · compound_name
- MolClass ID
- 45944
- InChIKey
- CTYIRNNCJGVSOF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)[N+](=O)[O-])Nn2cnnc2
- Standard InChI
- InChI=1S/C10H9N5O4/c16-10(13-14-6-11-12-7-14)5-19-9-3-1-8(2-4-9)15(17)18/h1-4,6-7H,5H2,(H,13,16)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]COc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.579
- 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 · 24788331