2060381

Structure and identifiers

MolClass ID

16929

InChIKey

PPFWMXVOIABRTP-UHFFFAOYSA-N

Canonical SMILES

COc3c(c(C)c2Oc1c(c(C)c(c(OC)c1Cl)Cl)C(=O)Oc2c3Cl)Cl

Standard InChI

InChI=1S/C17H12Cl4O5/c1-5-7-13(10(20)14(23-3)8(5)18)25-12-6(2)9(19)15(24-4)11(21)16(12)26-17(7)22/h1-4H3

Stored Murcko scaffold

O1[CH]c2ccccc2Oc3ccccc13

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.

• LEOIDIN DIMETHYL ETHER#2155
• .#2184
• .#2281
• 84-24-2#4562
• 24824092#44804
• COc1cc(C(O)=O)c2Oc3c(C(O)O)c(O)cc(C)c3C(=O)Oc2c1C#151917
• COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2#155560
• COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2#155561
• Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2#155562
• COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(C)=O)c(Cl)c(C)c1C(=O)O2#155684
• COc1c(C)c2OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3Oc2c(C)c1Cl#156327
• CC(=O)Oc1c(Cl)c(C)c2Oc3c(Cl)c(OC(C)=O)c(Cl)c(C)c3C(=O)Oc2c1Cl#156351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

1

CDK 2.12 · 2026-08-19

Hydrogen bond donors

0

CDK 2.12 · 2026-08-19

Rotatable bonds

2

CDK 2.12 · 2026-08-19

Topological polar surface area

53.99 Ų

CDK 2.12 · 2026-08-19

Molecular weight

438.087 g/mol

CDK 2.12 · 2026-08-19

XLogP

5.219

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Auto-fluorescence Prediction

  Dataset #13 · 2060381