2060252

Structure and identifiers

MolClass ID

16788

InChIKey

REDMIYQFNIRTDF-AKZXAPPFSA-N

Canonical SMILES

CC(C)=CCCC1(C)(C=Cc5c(O1)c(CC=C(C)C)c6OC34(C(=CC2CC4(C(C)(C)OC3(CC=C(C)C(=O)O)(C2(=O))))C(=O)c6(c5(OC(C)=O))))

Standard InChI

InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25-,29?,38?,39?,40-/m1/s1

Stored Murcko scaffold

O1c2cc3OC45C([CH]c3cc2C=CC1)=CC6[CH]C5OCC4C6

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.

• CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O#155557
• CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(OC(C)=O)c2C=C1)C(=O)C5(CC=C(C)C(O)=O)OC6(C)C#155691
• COC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O#156214
• CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(CC=C(C)C(N)=O)OC6(C)C#156282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

6

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

10

CDK 2.12 · 2026-08-19

Topological polar surface area

125.43 Ų

CDK 2.12 · 2026-08-19

Molecular weight

670.789 g/mol

CDK 2.12 · 2026-08-19

XLogP

5.563

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Auto-fluorescence Prediction

  Dataset #13 · 2060252