Molecule card · MolClass #6868

91626-52-7

91626-52-7: 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: 6868
InChIKey: DZUAMDZCUZDDSN-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N1N=CC(=C(C1(=O))Cl)Cl
Standard InChI: InChI=1S/C5H4Cl2N2O3S/c1-13(11,12)9-5(10)4(7)3(6)2-8-9/h2H,1H3
Stored Murcko scaffold: n1ncccc1

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.

NOCAS_M36#2658
155164-65-1#4895
155164-63-9#5370
155164-64-0#6837
123-33-1#7427
1044584#16638
2061272#17870
17414030#25675
14728127#25687
7972504#25803
3716843#27556
24808610#27654
845715#27814
842807#29014
24784502#39096
22409814#39907

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.069 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.946; 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 · 91626-52-7