103169457

Structure and identifiers

Imported compound names

103169457Liver Toxcicity · compound_name

MolClass ID

25440

InChIKey

ZQZFYGIXNQKOAV-OCEACIFDSA-N

Canonical SMILES

CCC(c1ccccc1)=C(c2ccc(cc2)OCCN(C)C)c3cccc(O)c3

Standard InChI

InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+

Stored Murcko scaffold

c1ccc(cc1)C=C(c2ccccc2)c3ccccc3

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 00466#1119
• Chlorotrianisene#1430
• Clomiphene citrate (Z,E)#1668
• 115767-74-3#6675
• 10540-29-1#7161
• 115767-74-3#8834
• Tamoxifen#9239
• HMDB12287#24288
• 103628891#25177
• 103169566#25439
• AZM799#92780
• AZM816#92797
• CCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153800
• CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155371
• CN(C)CCOc1ccc(cc1)C(=C(CCCl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#156166

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

2

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

8

CDK 2.12 · 2026-08-19

Topological polar surface area

32.7 Ų

CDK 2.12 · 2026-08-19

Molecular weight

387.515 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.732

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103169457