Molecule card · MolClass #2332

COSMOSIIN

COSMOSIIN: 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: COSMOSIINCompound accumulation in C. elegans · compound_name
MolClass ID: 2332
InChIKey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Canonical SMILES: OCC4OC(Oc1cc(O)c2C(=O)C=C(Oc2(c1))c3ccc(O)cc3)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Stored Murcko scaffold: O1C(=C[CH]c2ccc(OC3OCCCC3)cc12)c4ccccc4

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.

CENTAUREIN#2199
6604652#9810
17505641#29527
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12#155637
COc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O#155935
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3C(=O)C=C(Oc3c2)c2ccc(OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O#155947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.108; 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 · -3.35009280937374