Molecule card · MolClass #2218

FLUOCINONIDE

FLUOCINONIDE: 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: FLUOCINONIDECompound accumulation in C. elegans · compound_name
MolClass ID: 2218
InChIKey: WJOHZNCJWYWUJD-FMFQGWCFSA-N
Canonical SMILES: CC(=O)OCC(=O)C35(OC(C)(C)OC5(CC2C4CC(F)C1=CC(=O)C=CC1(C)C4(F)(C(O)CC23(C))))
Standard InChI: InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15?,16?,18-,19+,21-,23+,24+,25+,26-/m1/s1
Stored Murcko scaffold: O1COC2C1CC3C2CCC4C5C=C[CH]C=C5CCC43

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 00729#175
Flunisolide#1422
Budesonide#1719
Fluocinonide#1848
FLUNISOLIDE#2324
24867460#9412
3177453#11972
3060147#11978
103557069#25220
14728470#26395
855535#35573
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#151963
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C#155043
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155771
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1#155805
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#156180

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.893; 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 · -28.7853989452884