Molecule card · MolClass #1267

dexamethasone_b_D_glucuronide

dexamethasone_b_D_glucuronide: 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: dexamethasone_b_D_glucuronideCaco2 Penetration · compound_name
MolClass ID: 1267
InChIKey: UBHXMSIBGRGDSX-UHFFFAOYSA-N
Canonical SMILES: CC3CC2C5CCC1=CC(=O)C=CC1(C)C5(F)(C(O)CC2(C)C3(O)C(=O)COC4OC(C(O)=O)C(O)C(O)C4(O))
Standard InChI: InChI=1S/C28H37FO11/c1-12-8-16-15-5-4-13-9-14(30)6-7-25(13,2)27(15,29)17(31)10-26(16,3)28(12,38)18(32)11-39-24-21(35)19(33)20(34)22(40-24)23(36)37/h6-7,9,12,15-17,19-22,24,31,33-35,38H,4-5,8,10-11H2,1-3H3,(H,36,37)
Stored Murcko scaffold: O(C[CH]C1CCC2C1CCC3C4C=C[CH]C=C4CCC32)C5OCCCC5

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.

dexamethasone_b_D_glucoside#1266

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.242; 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.

Caco2 Penetration
Dataset #2 · dexamethasone_b_D_glucuronide