Molecule card · MolClass #1496

Prednisone

Prednisone: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: PrednisoneFlucanozole Synergizer · compound_name
103188912Liver Toxcicity · compound_name
MolClass ID: 1496
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Canonical SMILES: CC24(C=CC(=O)C=C4(CCC1C3CCC(O)(C(=O)CO)C3(C)(CC(=O)C12)))
Standard InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2[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.

PREDNISONE#2236
53-03-2#4714
1273#11885
855663#35834

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.608; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Prednisone
Liver Toxcicity
Dataset #17 · 103188912