Molecule card · MolClass #1332

Merbromin

Merbromin: 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: MerbrominFlucanozole Synergizer · compound_name
MolClass ID: 1332
InChIKey: GWQCGQYPYHOMSJ-UHFFFAOYSA-K
Canonical SMILES: O=C1OC4(c2ccccc12)(c5cc(c([O-])cc5(Oc3c4(cc(c([O-])c3[Hg]O)Br)))Br)
Standard InChI: InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-7,23-24H;;1H2/q;+1;/p-3
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.

16423-68-0#3078
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 704.681 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.352; 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.

Flucanozole Synergizer
Dataset #3 · Merbromin