Molecule card · MolClass #3479

115-39-9

115-39-9: 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: 3479
InChIKey: UDSAIICHUKSCKT-UHFFFAOYSA-N
Canonical SMILES: Oc1c(cc(cc1Br)C3(OS(=O)(=O)c2ccccc23)(c4cc(c(O)c(c4)Br)Br))Br
Standard InChI: InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
Stored Murcko scaffold: O1Sc2ccccc2C1(c3ccccc3)c4ccccc4

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.

4430-25-5#4380
125-31-5#5240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 669.961 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.194; 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 · 115-39-9
Ames Categorization
Dataset #6 · 115-39-9