Molecule card · MolClass #1266

dexamethasone_b_D_glucoside

dexamethasone_b_D_glucoside: 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_glucosideCaco2 Penetration · compound_name
MolClass ID: 1266
InChIKey: CBHWNVHRXOVHJV-UHFFFAOYSA-N
Canonical SMILES: CC3CC2C5CCC1=CC(=O)C=CC1(C)C5(F)(C(O)CC2(C)C3(O)C(=O)COC4OC(CO)C(O)C(O)C4(O))
Standard InChI: InChI=1S/C28H39FO10/c1-13-8-17-16-5-4-14-9-15(31)6-7-25(14,2)27(16,29)19(32)10-26(17,3)28(13,37)20(33)12-38-24-23(36)22(35)21(34)18(11-30)39-24/h6-7,9,13,16-19,21-24,30,32,34-37H,4-5,8,10-12H2,1-3H3
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_glucuronide#1267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 173.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.399; 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_glucoside