Molecule card · MolClass #23609

ZINC04388804

ZINC04388804: 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: ZINC04388804Metabolite Likeness · compound_name
MolClass ID: 23609
InChIKey: OPOPYOXJGGBPEW-UHFFFAOYSA-O
Canonical SMILES: CCCNc1[n+]cccc1(C(N)=O)
Standard InChI: InChI=1S/C9H13N3O/c1-2-5-11-9-7(8(10)13)4-3-6-12-9/h3-4,6H,2,5H2,1H3,(H2,10,13)(H,11,12)/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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 180.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.708; 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 · ZINC04388804