Molecule card · MolClass #12726

1915292

1915292: 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

MolClass ID: 12726
InChIKey: HBULSJVYFODPLC-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C2=NC(=NP3(=N2)(OCCCO3))C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C12H11Cl3N3O2P/c13-12(14,15)11-16-10(9-5-2-1-3-6-9)17-21(18-11)19-7-4-8-20-21/h1-3,5-6H,4,7-8H2
Stored Murcko scaffold: n1cnp2(nc1-c3ccccc3)OCCCO2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.032; 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.

Xenopus Actin Polymerization
Dataset #12 · 1915292