Molecule card · MolClass #5134

16423-19-1

16423-19-1: 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: 5134
InChIKey: JLPUXFOGCDVKGO-UHFFFAOYSA-N
Canonical SMILES: CC1CCCC2(C)(CCCCC12(O))
Standard InChI: InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
Stored Murcko scaffold: C1CCC2CCCCC2C1

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.

29350-73-0#2409
NOCAS_M349#4878
16423-19-1#7496
1524576#15610
26657973#26865
24824011#27111
CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C#155674
CC(C=C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C#156320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 182.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.322; 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 · 16423-19-1