103628891

Structure and identifiers

Imported compound names

103628891Liver Toxcicity · compound_name

MolClass ID

25177

InChIKey

XFCLJVABOIYOMF-QPLCGJKRSA-N

Canonical SMILES

CN(C)CCOc1ccc(cc1)C(c2ccccc2)=C(CCCl)c3ccccc3

Standard InChI

InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/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
• 103169566#25439
• 103169457#25440
• 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

1

CDK 2.12 · 2026-08-19

Hydrogen bond donors

0

CDK 2.12 · 2026-08-19

Rotatable bonds

9

CDK 2.12 · 2026-08-19

Topological polar surface area

12.47 Ų

CDK 2.12 · 2026-08-19

Molecular weight

405.961 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.847

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Liver Toxcicity

  Dataset #17 · 103628891