Molecule card · MolClass #7292

21466-07-9

21466-07-9: 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: 7292
InChIKey: MMYHZEDBTMXYAF-UHFFFAOYSA-N
Canonical SMILES: Oc1c(cc(cc1Br)Br)c2cc(cc(c2(OP(=O)(O)O))Br)Br
Standard InChI: InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)
Stored Murcko scaffold: c1ccc(cc1)-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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.915; 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.

Toxicity Benchmark
Dataset #5 · 21466-07-9
Ames Categorization
Dataset #6 · 21466-07-9