AZM816

Structure and identifiers

MolClass ID

92797

InChIKey

SCVIEONTACSLJA-VZBZSUMNSA-N

Canonical SMILES

CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(C=CC(=O)O)cc3

Standard InChI

InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23-

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
• 103169457#25440
• AZM799#92780
• 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

3

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

6

CDK 2.12 · 2026-08-19

Topological polar surface area

57.53 Ų

CDK 2.12 · 2026-08-19

Molecular weight

370.441 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.851

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Microsome Clearance (AZ Hackathon)

  Dataset #31 · AZM816