Molecule card · MolClass #5016

128349-98-4

128349-98-4: 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

MolClass ID: 5016
InChIKey: ZLEHCLNLLVMAEK-UHFFFAOYSA-N
Canonical SMILES: CC(C=C(C#N)c1ccc(cc1)Br)C(c2ccccc2)C(C#N)c3ccc(cc3)Br
Standard InChI: InChI=1S/C26H20Br2N2/c1-18(15-22(16-29)19-7-11-23(27)12-8-19)26(21-5-3-2-4-6-21)25(17-30)20-9-13-24(28)14-10-20/h2-15,18,25-26H,1H3
Stored Murcko scaffold: c1ccc(cc1)C=CCC(c2ccccc2)Cc3ccccc3

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.

128350-00-5#4793
128350-04-9#6649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.511; 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 · 128349-98-4