Molecule card · MolClass #37418

24836129

24836129: 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: 24836129Mitochondrial Fusion · compound_name
MolClass ID: 37418
InChIKey: YJAAPWLZXXMJKN-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(CC(=O)NC1=C(C)N(C)N(C1(=O))c2ccccc2)c(C)c3[N+](=O)[O-]
Standard InChI: InChI=1S/C18H20N6O4/c1-11-17(24(27)28)13(3)22(20-11)10-15(25)19-16-12(2)21(4)23(18(16)26)14-8-6-5-7-9-14/h5-9H,10H2,1-4H3,(H,19,25)
Stored Murcko scaffold: n1cccn1C[CH]NC2=CNN([CH]2)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.

17413710#35159
24785359#36272
17412098#36746
17508471#37410

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 113.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.022; 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 · 24836129