3173992

Structure and identifiers

MolClass ID

11923

InChIKey

ZRVDANDJSTYELM-UUSAFJCLSA-N

Canonical SMILES

CC(C)c3c(O)ccc1c3(CCC2C(C)(C)CCCC12(C))

Standard InChI

InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17?,20-/m1/s1

Stored Murcko scaffold

c1ccc2c(c1)CCC3CCCCC23

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.

• 20480-67-5#6769
• 2060034#11899
• 2060124#11914
• 2060126#11916
• 2060424#15913
• 3117973#17044
• ZINC03898589#23636
• 47195527#26754
• 26657927#27618
• CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C#155500
• CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
• CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
• CC12CCC(O)CC1CCc1ccccc12#155509
• COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
• CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
• CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
• CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
• CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
• Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

1

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

1

CDK 2.12 · 2026-08-19

Topological polar surface area

20.23 Ų

CDK 2.12 · 2026-08-19

Molecular weight

286.452 g/mol

CDK 2.12 · 2026-08-19

XLogP

7.346

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• BetaCell Transdifferentiation

  Dataset #11 · 3173992