Molecule card · MolClass #4617

732-11-6

732-11-6: 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: 4617
InChIKey: LMNZTLDVJIUSHT-UHFFFAOYSA-N
Canonical SMILES: COP(OC)(=S)SCN1C(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]1

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.

LOPAC 00369#883
133-07-3#2898
17564-64-6#4007
1875-48-5#4221
160453#9634
652552#11014
1915476#18100
ZINC07137309#23671
ZINC25114938#23891
16953964#33015
851980#39091
857103#39335
857327#39894
14724257#42183
14721576#46143
856264#46407
847267#46424
845939#52502
CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.493; 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 · 732-11-6
Ames Categorization
Dataset #6 · 732-11-6