1445

Structure and identifiers

MolClass ID

15123

InChIKey

DBUCFOVFALNEOO-HWBIYQLFSA-N

Canonical SMILES

CC=C(C)C(=O)OC3CCC6(C)(C4CCC5C7(O)(CC(O)C2(O)(C(CN1CC(C)CCC1C2(C)(O))C7(O)(CC56(OC34(O))))))

Standard InChI

InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1

Stored Murcko scaffold

O1C2CCCC3C2CCC4C5CCC6CC7N(CCCC7)CC6C5CC134

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.

• Protoveratrine A#1601
• VERATRINE SULFATE#2140
• CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.OS(O)(=O)=O#151918
• CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O)OC(=O)C(C)(O)CC#155333
• CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O)OC(=O)C(C)(O)C(C)O#156383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

10

CDK 2.12 · 2026-08-19

Hydrogen bond donors

6

CDK 2.12 · 2026-08-19

Rotatable bonds

3

CDK 2.12 · 2026-08-19

Topological polar surface area

160.15 Ų

CDK 2.12 · 2026-08-19

Molecular weight

591.734 g/mol

CDK 2.12 · 2026-08-19

XLogP

2.163

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Auto-fluorescence Prediction

  Dataset #13 · 1445