Molecule card · MolClass #36346

22405913

22405913: 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: 22405913Mitochondrial Fusion · compound_name
MolClass ID: 36346
InChIKey: VYBMUZYWZUECGK-UHFFFAOYSA-N
Canonical SMILES: O=C(O)CCN1CC3(C=CC(=O)C(C1)(C3(CC(=O)c2ccccc2))[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C19H19N3O8/c23-14(13-4-2-1-3-5-13)10-15-18(21(27)28)8-6-16(24)19(15,22(29)30)12-20(11-18)9-7-17(25)26/h1-6,8,15H,7,9-12H2,(H,25,26)
Stored Murcko scaffold: c1ccc(cc1)[CH]CC2C3[CH]C=CC2CNC3

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.

17386243#27640
17511021#37181

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.711; 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 · 22405913