Molecule card · MolClass #6413

85-33-6

85-33-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6413
InChIKey: PUEUPUYRYIOTKZ-UHFFFAOYSA-N
Canonical SMILES: CC(=C)c1ccc(C)c2ccc(C=O)c2(c1)
Standard InChI: InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3
Stored Murcko scaffold: c1ccc-2cccc2cc1

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.

6223-35-4#3700
113393-59-2#4476
124968882#25070
CC(C)C1=CC=C(C)C2=C(C=NNC(N)=S)C=C(C)C2=C1#154876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 210.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.276; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 85-33-6
Ames Categorization
Dataset #6 · 85-33-6