Molecule card · MolClass #2213

CORTISONE ACETATE

CORTISONE ACETATE: 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: CORTISONE ACETATECompound accumulation in C. elegans · compound_name
MolClass ID: 2213
InChIKey: ITRJWOMZKQRYTA-HVQBMPIZSA-N
Canonical SMILES: CC(=O)OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(=O)CC23(C)))
Standard InChI: InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16?,17?,20?,21-,22+,23-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2[CH]CC4CCCC43

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.

LOPAC 00761#198
LOPAC 00764#227
Cortisone#1357
Fludrocortisone acetate#1610
5745#9706
124976354#25075
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(=O)CC21C#155338

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.451; 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 · -15.9603953460411