Molecule card · MolClass #2667

40180-04-9

40180-04-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103166276Liver Toxcicity · compound_name
MolClass ID: 2667
InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)COc2ccc(C(=O)c1cccs1)c(c2Cl)Cl
Standard InChI: InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
Stored Murcko scaffold: s1cccc1[CH]c2ccccc2

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.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.173 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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 · 40180-04-9
Ames Categorization
Dataset #6 · 40180-04-9
Liver Toxcicity
Dataset #17 · 103166276
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM107