Molecule card · MolClass #23822

ZINC22285238

ZINC22285238: 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: ZINC22285238Metabolite Likeness · compound_name
MolClass ID: 23822
InChIKey: DISXOCJITRCVSQ-UHFFFAOYSA-N
Canonical SMILES: C#CCNC(=O)COC(=O)c1cnn(C)c1(C)
Standard InChI: InChI=1S/C11H13N3O3/c1-4-5-12-10(15)7-17-11(16)9-6-13-14(3)8(9)2/h1,6H,5,7H2,2-3H3,(H,12,15)
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
R304-0004#24588
103406649#25275
3711533#25684
26727523#25868
24824386#25918
24818543#26149
24821096#26256
24802869#26340
3712913#26924
26725696#27290
26729544#27566

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.127; 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.

Metabolite Likeness
Dataset #15 · ZINC22285238