Molecule card · MolClass #2141

ASARININ (-)

ASARININ (-): 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: ASARININ (-)Compound accumulation in C. elegans · compound_name
MolClass ID: 2141
InChIKey: PEYUIKBAABKQKQ-UYVJDWJCSA-N
Canonical SMILES: C1Oc2ccc(cc2(O1))C6OCC5C6(COC5(c3ccc4OCOc4(c3)))
Standard InChI: InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20-/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3OCC4C(OCC34)c5ccc6OCOc6c5

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.

C1Oc2ccc(cc2O1)C1OCC2C1COC2c1ccc2OCOc2c1#151910

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 55.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.746; 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 · -2.53047234487864