Molecule card · MolClass #2329

MEROGEDUNIN

MEROGEDUNIN: 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: MEROGEDUNINCompound accumulation in C. elegans · compound_name
MolClass ID: 2329
InChIKey: XQOSNJUURCKQGN-LSBZPNEVSA-N
Canonical SMILES: CC=1CCC3C4(C)(C=CC(=O)C(C)(C)C4(CC2OC(=O)C(O)C=1C23(C)))
Standard InChI: InChI=1S/C21H28O4/c1-11-6-7-12-20(4)9-8-14(22)19(2,3)13(20)10-15-21(12,5)16(11)17(23)18(24)25-15/h8-9,12-13,15,17,23H,6-7,10H2,1-5H3/t12?,13?,15?,17?,20-,21+/m0/s1
Stored Murcko scaffold: O1[CH]CC2=CCCC3C4C=C[CH]CC4CC1C23

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.

2060240#15529
CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=CC4(C)C(CC1)C23C#155517

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.093; 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 · -14.654124894091