Molecule card · MolClass #38273

22413566

22413566: 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: 22413566Mitochondrial Fusion · compound_name
MolClass ID: 38273
InChIKey: AXDFLVHBQVEESJ-UHFFFAOYSA-N
Canonical SMILES: CCn2ncc(c2(C(=O)n1nc(C)cc1(C)))[N+](=O)[O-]
Standard InChI: InChI=1S/C11H13N5O3/c1-4-14-10(9(6-12-14)16(18)19)11(17)15-8(3)5-7(2)13-15/h5-6H,4H2,1-3H3
Stored Murcko scaffold: n1ccc([CH]n2nccc2)[nH]1

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.

14728096#38287
14728174#38318

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.721; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22413566