Molecule card · MolClass #23453

ZINC19514252

ZINC19514252: 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: ZINC19514252Metabolite Likeness · compound_name
MolClass ID: 23453
InChIKey: OOARFYRTASAMLP-UHFFFAOYSA-P
Canonical SMILES: CN(C1CC[N+](C)CC1)c2ccc(cn2)C(N)=[N+]
Standard InChI: InChI=1S/C13H21N5/c1-17-7-5-11(6-8-17)18(2)12-4-3-10(9-16-12)13(14)15/h3-4,9,11H,5-8H2,1-2H3,(H3,14,15)/p+2
Stored Murcko scaffold: n1ccccc1NC2CC[NH2+]CC2

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.

No other molecules currently have this stored scaffold.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.013; 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.

Metabolite Likeness
Dataset #15 · ZINC19514252