Molecule card · MolClass #2181

SANTONIN

SANTONIN: 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

Imported compound names: SANTONINCompound accumulation in C. elegans · compound_name
MolClass ID: 2181
InChIKey: XJHDMGJURBVLLE-BAXNCUCXSA-N
Canonical SMILES: CC3C(=O)OC1C3(CCC2(C)(C=CC(=O)C(C)=C12))
Standard InChI: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15-/m0/s1
Stored Murcko scaffold: O1[CH]CC2CCC3C=C[CH]C=C3C12

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.

alpha-Santonin#1901
49670557#25920
CC1C2CCC3(C)C=CC(=O)C(C)=C3C2OC1=O#155084
CC1C2C(O)CC3(C)C=CC(=O)C(C)=C3C2(C)OC1=O#156365

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.045; 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.

Compound accumulation in C. elegans
Dataset #4 · -9.33473830633499