Molecule card · MolClass #42038

17511930

17511930: 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: 17511930Mitochondrial Fusion · compound_name
MolClass ID: 42038
InChIKey: GFAZDRVQQRQWDF-UHFFFAOYSA-N
Canonical SMILES: CCC(CO)Nc1ncc(cc1(C#N))[N+](=O)[O-]
Standard InChI: InChI=1S/C10H12N4O3/c1-2-8(6-15)13-10-7(4-11)3-9(5-12-10)14(16)17/h3,5,8,15H,2,6H2,1H3,(H,12,13)
Stored Murcko scaffold: n1ccccc1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.868; 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 · 17511930