Molecule card · MolClass #3687

49852-85-9

49852-85-9: 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: 3687
InChIKey: DMAOOKLAQXNHTK-UHFFFAOYSA-N
Canonical SMILES: c1ccc2c(c1)c3ccc4cccc5ccc(c2(CBr))c3c45
Standard InChI: InChI=1S/C21H13Br/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2
Stored Murcko scaffold: c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.213; 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 · 49852-85-9
Ames Categorization
Dataset #6 · 49852-85-9