Molecule card · MolClass #23916

ZINC01721465

ZINC01721465: 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: ZINC01721465Metabolite Likeness · compound_name
MolClass ID: 23916
InChIKey: NNGJPVFQBGMJTQ-UHFFFAOYSA-L
Canonical SMILES: Cc1ncc(CCP(=O)([O-])[O-])c(C)c1(O)
Standard InChI: InChI=1S/C9H14NO4P/c1-6-8(3-4-15(12,13)14)5-10-7(2)9(6)11/h5,11H,3-4H2,1-2H3,(H2,12,13,14)/p-2
Stored Murcko scaffold: n1ccccc1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.17 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.566; 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 · ZINC01721465