Molecule card · MolClass #4152

52171-93-4

52171-93-4: 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: 4152
InChIKey: PEWVKAUVYOKXKY-UHFFFAOYSA-N
Canonical SMILES: CC4=CCCc1c4(cc(C)c2c3ccccc3(ccc12))
Standard InChI: InChI=1S/C20H18/c1-13-6-5-9-17-18-11-10-15-7-3-4-8-16(15)20(18)14(2)12-19(13)17/h3-4,6-8,10-12H,5,9H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4C=CCCc43

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: 258.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.731; 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 · 52171-93-4