Structure of molecule 43075

Molecule card · MolClass #43075

22400517

22400517: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22400517Mitochondrial Fusion · compound_name
MolClass ID
43075
InChIKey
WIFRBPHXHSGQCG-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C2=NC(=CC(=O)O2)c3cccc(c3(O))[N+](=O)[O-]
Standard InChI
InChI=1S/C18H14N2O7/c1-25-14-7-6-10(8-15(14)26-2)18-19-12(9-16(21)27-18)11-4-3-5-13(17(11)22)20(23)24/h3-9,22H,1-2H3
Stored Murcko scaffold
N1=C(O[CH]C=C1c2ccccc2)c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
120.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.684
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 · 22400517