Molecule card · MolClass #7280
57781-14-3
57781-14-3: 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
- MolClass ID
- 7280
- InChIKey
- YCISZOVUHXIOFY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC(=O)C3(CCC2C4CC(F)C1=CC(=O)C(=CC1(C)C4(F)(C(O)CC23(C)))Br)(OC(C)=O)
- Standard InChI
- InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 559.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.574
- 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.
Toxicity Benchmark
Dataset #5 · 57781-14-3