Molecule card · MolClass #2331

MARMESIN

MARMESIN: 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: MARMESINCompound accumulation in C. elegans · compound_name
MolClass ID: 2331
InChIKey: FWYSBEAFFPBAQU-GFCCVEGCSA-N
Canonical SMILES: CC(C)(O)C1Cc2cc3C=CC(=O)Oc3(cc2(O1))
Standard InChI: InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
Stored Murcko scaffold: O1[CH]C=Cc2cc3c(OCC3)cc12

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.

13164-04-0#3158
14882-94-1#3810
13849-08-6#4941
13849-08-6#8975
47196105#29884
17507844#39644
CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1#155973

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.74; 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 · -13.9750350527636