115767-74-3

Structure and identifiers

MolClass ID

8834

InChIKey

QZUHFMXJZOUZFI-ZQHSETAFSA-N

Canonical SMILES

CCC(c1ccc(cc1)C(C)C)=C(c2ccc(cc2)OCCN(C)C)c3ccc(cc3)OP(O)(O)=O

Standard InChI

InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/b29-28+

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
• Tamoxifen#9239
• HMDB12287#24288
• 103628891#25177
• 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

4

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

11

CDK 2.12 · 2026-08-19

Topological polar surface area

89.04 Ų

CDK 2.12 · 2026-08-19

Molecular weight

509.575 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.71

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Ames Categorization

  Dataset #6 · 115767-74-3