Molecule card · MolClass #43926

24782979

24782979: 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: 24782979Mitochondrial Fusion · compound_name
MolClass ID: 43926
InChIKey: URZQIHZJWXJGPJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1nn(cc1[N+](=O)[O-])c2nc(cc(n2)C(F)(F)F)c3cccc(c3)OC
Standard InChI: InChI=1S/C17H12F3N5O5/c1-29-10-5-3-4-9(6-10)11-7-13(17(18,19)20)22-16(21-11)24-8-12(25(27)28)14(23-24)15(26)30-2/h3-8H,1-2H3
Stored Murcko scaffold: n1ccc(nc1-n2nccc2)-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.

24823255#41508
24818096#41534
24812815#41607
24785456#46368
24785410#47350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.627; 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 · 24782979