Molecule card · MolClass #4957

13154-57-9

13154-57-9: 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: 4957
InChIKey: ZWNSJLOCNGQCRD-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OOC1(C)(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)
Standard InChI: InChI=1S/C19H32O3/c1-16(2,3)13-11-19(10,22-21-18(7,8)9)12-14(15(13)20)17(4,5)6/h11-12H,1-10H3
Stored Murcko scaffold: [CH]1C=CCC=C1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.223; 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 · 13154-57-9