Molecule card · MolClass #2521

165606-93-9

165606-93-9: 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: 2521
InChIKey: QURBORJOJALFAD-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(=O)C(C1=C(Cl)Cl)(Cl)Cl
Standard InChI: InChI=1S/C5HCl4NO2/c6-2(7)1-3(11)10-4(12)5(1,8)9/h(H,10,11,12)
Stored Murcko scaffold: [CH]1[CH]C[CH]N1

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.

170660-63-6#4311
170660-62-5#5581

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.456; 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 · 165606-93-9