Molecule card · MolClass #25237

103534066

103534066: 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

Imported compound names: 103534066Liver Toxcicity · compound_name
MolClass ID: 25237
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Canonical SMILES: CCc3oc1ccccc1c3(C(=O)c2cc(c(O)c(c2)I)I)
Standard InChI: InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
Stored Murcko scaffold: o1cc([CH]c2ccccc2)c3ccccc13

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 00166#214
Benzbromarone#1644
663373#10886
1952026#11468
1361563#12877
124968897#25079
863762#30905
47195331#32586
863447#39904
7974765#51990
Prestw-409#78037
CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.085 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.756; 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.

Liver Toxcicity
Dataset #17 · 103534066