Molecule card · MolClass #2269
6alpha-METHYLPREDNISOLONE ACETATE
6alpha-METHYLPREDNISOLONE ACETATE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6alpha-METHYLPREDNISOLONE ACETATECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2269
- InChIKey
- PLBHSZGDDKCEHR-GNDNACKLSA-N
- Canonical SMILES
- CC(=O)OCC(=O)C3(O)(CCC2C4CC(C)C1=CC(=O)C=CC1(C)C4(C(O)CC23(C)))
- Standard InChI
- InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16?,17?,19+,21?,22?,23?,24-/m0/s1
- Stored Murcko scaffold
- [CH]1C=CC2C(=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.
- LOPAC 00703#129
- LOPAC 00728#172
- LOPAC 01262#1097
- Clobetasol propionate#1293
- Dexamethasone acetate#1377
- Fluorometholone#1426
- Flumethasone#1427
- Prednisolone#1495
- Triamcinolone#1510
- Methylprednisolone, 6-alpha#1596
- Betamethasone#1641
- Beclomethasone dipropionate#1799
- Alclometasone dipropionate#1858
- Clocortolone pivalate#1874
- Diflorasone Diacetate#1878
- Isoflupredone acetate#1891
- Fluticasone propionate#1973
- Prednicarbate#2014
- Rimexolone#2024
- DEXAMETHASONE ACETATE#2148
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.836
- 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.
Compound accumulation in C. elegans
Dataset #4 · -25.8545130848464