Molecule card · MolClass #37867
24816440
24816440: 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
- 24816440Mitochondrial Fusion · compound_name
- MolClass ID
- 37867
- InChIKey
- QYAPXMBLMIBQJW-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)C=C(C)C2(=NOc1ccc(cc1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H12N2O4/c1-9-7-12(17)8-10(2)14(9)15-20-13-5-3-11(4-6-13)16(18)19/h3-8H,1-2H3
- Stored Murcko scaffold
- N(Oc1ccccc1)=C2C=C[CH]C=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.
- 22404301#37055
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 24816440