Molecule card · MolClass #50336

17516120

17516120: 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: 17516120Mitochondrial Fusion · compound_name
MolClass ID: 50336
InChIKey: MYKFXDBIHNIJAK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)C(=O)COC(=O)c2cc(ccc2(NCCO))[N+](=O)[O-]
Standard InChI: InChI=1S/C19H20N2O6/c1-12-3-4-13(2)15(9-12)18(23)11-27-19(24)16-10-14(21(25)26)5-6-17(16)20-7-8-22/h3-6,9-10,20,22H,7-8,11H2,1-2H3
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]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.

2078480#10457
1913497#12459
1913519#12460
1913588#12654
1913562#12780
1913584#12788
1916119#12859
22415415#34814

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.451; 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 · 17516120