Molecule card · MolClass #4946

5831-16-3

5831-16-3: 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: 4946
InChIKey: YKHYPHKYWZWOOY-UHFFFAOYSA-N
Canonical SMILES: CC4CCc1c4(cc(C)c2c3ccccc3(ccc12))
Standard InChI: InChI=1S/C19H18/c1-12-7-9-16-17-10-8-14-5-3-4-6-15(14)19(17)13(2)11-18(12)16/h3-6,8,10-12H,7,9H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4c3CCC4

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: 246.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.388; 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 · 5831-16-3