Molecule card · MolClass #39546

17510296

17510296: 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: 17510296Mitochondrial Fusion · compound_name
MolClass ID: 39546
InChIKey: GUUFNIMGFKWLAU-UHFFFAOYSA-O
Canonical SMILES: CCN(CC)C(=O)C[n+]1cccc(c1)C(N)=O
Standard InChI: InChI=1S/C12H17N3O2/c1-3-15(4-2)11(16)9-14-7-5-6-10(8-14)12(13)17/h5-8H,3-4,9H2,1-2H3,(H-,13,17)/p+1
Stored Murcko scaffold: c1cc[nH+]cc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 67.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.277; 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 · 17510296