Molecule card · MolClass #40817
22400521
22400521: 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
- 22400521Mitochondrial Fusion · compound_name
- MolClass ID
- 40817
- InChIKey
- QCYFEZFCQJBYAE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C=4C(=O)Oc2ccccc2C=4(OC(N)=C3[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H14N2O6/c1-25-11-8-6-10(7-9-11)14-15-17(27-18(20)16(14)21(23)24)12-4-2-3-5-13(12)26-19(15)22/h2-9,14H,20H2,1H3
- Stored Murcko scaffold
- O1C=CC(c2ccccc2)C=3[CH]Oc4ccccc4C13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.244
- 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 · 22400521