Molecule card · MolClass #6837

155164-64-0

155164-64-0: 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: 6837
InChIKey: PYYXJSJBRRTAGY-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N1N=CC(=C(C1(=O))Cl)Cl
Standard InChI: InChI=1S/C7H6Cl2N2O2/c1-2-5(12)11-7(13)6(9)4(8)3-10-11/h3H,2H2,1H3
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
91626-52-7#6868
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: 4; 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: 49.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.041 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.475; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 155164-64-0