Molecule card · MolClass #3432

32306-29-9

32306-29-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3432
InChIKey: VLBRWDJSOHOVGF-UHFFFAOYSA-N
Canonical SMILES: CCOP(=O)(OCC)Oc1cc(on1)c2ccccc2
Standard InChI: InChI=1S/C13H16NO5P/c1-3-16-20(15,17-4-2)19-13-10-12(18-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
Stored Murcko scaffold: n1oc(cc1)-c2ccccc2

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.

22412614#29045
4241358#52211

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.073; 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.

Toxicity Benchmark
Dataset #5 · 32306-29-9
Ames Categorization
Dataset #6 · 32306-29-9