Molecule card · MolClass #25144

103760246

103760246: 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: 103760246Liver Toxcicity · compound_name
MolClass ID: 25144
InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N
Canonical SMILES: O=C4OC2(c3cc(c(O)c(c3(Oc1c2(cc(c(O)c1I)I)))I)I)c5c4c(c(c(c5Cl)Cl)Cl)Cl
Standard InChI: InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
Stored Murcko scaffold: O1[CH]c2ccccc2C13c4ccccc4Oc5ccccc53

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.

Merbromin#1332
16423-68-0#3078
518-47-8#3583
83511#11204
17514836#43218
O.O.O.[Na+].[Na+].[O-]c1cc2Oc3c([Hg]O)c([O-])c(Br)cc3C3(OC(=O)c4ccccc43)c2cc1Br#155021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 973.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.595; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103760246