Molecule card · MolClass #3382

16804-85-6

16804-85-6: 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: 3382
InChIKey: KLOAGCHCLPAICO-UHFFFAOYSA-N
Canonical SMILES: C1CCC3C(C1)C=Cc2ccccc23
Standard InChI: InChI=1S/C14H16/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1,3,5,7,9-10,12,14H,2,4,6,8H2
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: 184.277 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.176; 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 · 16804-85-6