Molecule card · MolClass #48790

17412711

17412711: 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: 17412711Mitochondrial Fusion · compound_name
MolClass ID: 48790
InChIKey: XMDRKDHSVONWGR-PCDVXELYSA-N
Canonical SMILES: COc2ccc(C(O)=CC=Nc1ccc(cc1(C))[N+](=O)[O-])c(c2)OC
Standard InChI: InChI=1S/C18H18N2O5/c1-12-10-13(20(22)23)4-7-16(12)19-9-8-17(21)15-6-5-14(24-2)11-18(15)25-3/h4-11,21H,1-3H3/b17-8-,19-9+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2ccccc2

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.

4255661#27983
4255471#31341
17412671#31905
7973800#51971

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 94.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.515; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17412711