Molecule card · MolClass #3882

42509-80-8

42509-80-8: 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: 3882
InChIKey: XRHGWAGWAHHFLF-UHFFFAOYSA-N
Canonical SMILES: CCOP(OCC)(Oc1nc(n(n1)C(C)C)Cl)=S
Standard InChI: InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
Stored Murcko scaffold: n1cn[nH]c1

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.

1455-77-2#5738
24819941#25610
4251935#25800
856360#25913
24808893#26633
14725269#26664
7964726#26769
26666825#27096
856359#27291
26662215#27382
24781152#27820
24817736#29446
24824277#30641
4245882#30790
24830764#31379
856359#35621
24782453#35646
17505166#35720
24819941#35725
14723959#35732

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.74; 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 · 42509-80-8
Ames Categorization
Dataset #6 · 42509-80-8