Molecule card · MolClass #3078

16423-68-0

16423-68-0: 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: 3078
InChIKey: OALHHIHQOFIMEF-UHFFFAOYSA-N
Canonical SMILES: O=C1OC4(c2ccccc12)(c5cc(c(O)c(c5(Oc3c4(cc(c(O)c3I)I)))I)I)
Standard InChI: InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
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
518-47-8#3583
83511#11204
103760246#25144
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: 835.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.107; 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 · 16423-68-0
Ames Categorization
Dataset #6 · 16423-68-0