Molecule card · MolClass #6923

32588-76-4

32588-76-4: 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: 6923
InChIKey: DYIZJUDNMOIZQO-UHFFFAOYSA-N
Canonical SMILES: O=C3c4c(C(=O)N3(CCN1C(=O)c2c(C1(=O))c(c(c(c2Br)Br)Br)Br))c(c(c(c4Br)Br)Br)Br
Standard InChI: InChI=1S/C18H4Br8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2
Stored Murcko scaffold: c1ccc2cn(cc2c1)CCn3cc4ccccc4c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 951.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.442; 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 · 32588-76-4
Ames Categorization
Dataset #6 · 32588-76-4