103557069

Structure and identifiers

Imported compound names

103557069Liver Toxcicity · compound_name

855857Mitochondrial Fusion · compound_name

MolClass ID

25220

InChIKey

YNDXUCZADRHECN-JNQJZLCISA-N

Canonical SMILES

CC3(C)(OC4CC2C5CCC1=CC(=O)C=CC1(C)C5(F)(C(O)CC2(C)C4(O3)(C(=O)CO)))

Standard InChI

InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/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
• FLUOCINONIDE#2218
• FLUNISOLIDE#2324
• 24867460#9412
• 3177453#11972
• 3060147#11978
• 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

6

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

93.06 Ų

CDK 2.12 · 2026-08-19

Molecular weight

434.499 g/mol

CDK 2.12 · 2026-08-19

XLogP

1.224

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103557069

• Mitochondrial Fusion

  Dataset #19 · 855857