Molecule card · MolClass #43697

17515386

17515386: 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: 17515386Mitochondrial Fusion · compound_name
MolClass ID: 43697
InChIKey: SCUIVFOLLSWEAJ-UHFFFAOYSA-N
Canonical SMILES: COc2cccc(C(=O)Oc1cc(C)nc(O)c1[N+](=O)[O-])c2(OC)
Standard InChI: InChI=1S/C15H14N2O7/c1-8-7-11(12(17(20)21)14(18)16-8)24-15(19)9-5-4-6-10(22-2)13(9)23-3/h4-7H,1-3H3,(H,16,18)
Stored Murcko scaffold: n1ccc(O[CH]c2ccccc2)cc1

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.

17406812#42291
24782233#44721
24790890#47330
17515396#47377

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.281 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.221; 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 · 17515386