Molecule card · MolClass #44240

17511703

17511703: 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: 17511703Mitochondrial Fusion · compound_name
MolClass ID: 44240
InChIKey: SUXQEAVAXNVPSH-UHFFFAOYSA-N
Canonical SMILES: Cn1nc(c(c1(C(=O)NC(C)(C)C))[N+](=O)[O-])C(C)(C)C
Standard InChI: InChI=1S/C13H22N4O3/c1-12(2,3)10-8(17(19)20)9(16(7)15-10)11(18)14-13(4,5)6/h1-7H3,(H,14,18)
Stored Murcko scaffold: n1ccc[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.

LOPAC 01028#657
Betazole hydrochloride#1862
11957593#9452
3120002#14803
1911959#16292
2061230#16673
1943210#17206
ZINC31013328#23540
ZINC26511548#23704
ZINC22285238#23822
R304-0004#24588
103406649#25275
3711533#25684
26727523#25868
24824386#25918
24818543#26149
24821096#26256
24802869#26340
3712913#26924
26725696#27290

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.46; 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 · 17511703