2060094

Structure and identifiers

MolClass ID

11909

InChIKey

LUDUHKJIKKLONS-AEXLHLMCSA-N

Canonical SMILES

COC(=O)C(O)C5C(C)(C)C(OC(C)=O)C4CC=3C(CCC2(C)(C=3(CC(=O)OC2(c1ccoc1))))C5(C)(C4(=O))

Standard InChI

InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18?,21?,22+,24+,25+,28-,29-/m1/s1

Stored Murcko scaffold

o1ccc(c1)C2O[CH]CC3=C4CC5[CH]C(CCC5)C4CCC32

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.

• SWIETENOLIDE-3-ACETATE#2161
• COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O#155471
• CCC(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(CC(=O)OC)C1(C)C#155475
• CCC(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(CC(=O)OC)C1(C)C#155485
• COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C(OC(=O)CC=34)c3cocc3)C1(C)C2=O#156224
• COC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C(OC(=O)CC=34)c3cocc3)C1(C)C2=O#156485

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

8

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

6

CDK 2.12 · 2026-08-19

Topological polar surface area

129.34 Ų

CDK 2.12 · 2026-08-19

Molecular weight

528.592 g/mol

CDK 2.12 · 2026-08-19

XLogP

0.318

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• BetaCell Transdifferentiation

  Dataset #11 · 2060094