Molecule card · MolClass #6317

118326-90-2

118326-90-2: 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: 6317
InChIKey: JYZYMYQSKZTOAC-UHFFFAOYSA-N
Canonical SMILES: C1CCC3C(C1)C=Cc2cc(ccc23)Br
Standard InChI: InChI=1S/C14H15Br/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-10,13H,1-4H2
Stored Murcko scaffold: c1ccc2c(c1)C=CC3CCCCC23

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.

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.173 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.974; 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 · 118326-90-2