Molecule card · MolClass #2275

ESTRADIOL METHYL ETHER

ESTRADIOL METHYL ETHER: 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: ESTRADIOL METHYL ETHERCompound accumulation in C. elegans · compound_name
MolClass ID: 2275
InChIKey: ULAADVBNYHGIBP-QKBRSHRXSA-N
Canonical SMILES: COc4ccc3c(CCC1C3(CCC2(C)(C(O)CCC12)))c4
Standard InChI: InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15?,16?,17?,18-,19-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 29.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.553; 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 · 0.05885144234788