Molecule card · MolClass #2938

14160-38-4

14160-38-4: 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: 2938
InChIKey: UONJIDASBODQID-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1=CC(=O)C=C(C1(=O))C2=CC(=O)C=C(C2(=O))C(C)(C)C
Standard InChI: InChI=1S/C20H22O4/c1-19(2,3)15-9-11(21)7-13(17(15)23)14-8-12(22)10-16(18(14)24)20(4,5)6/h7-10H,1-6H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.42; 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 · 14160-38-4
Ames Categorization
Dataset #6 · 14160-38-4