84-24-2

Structure and identifiers

Imported compound names

24823972Antifungal Pump Inhibitors · compound_name

MolClass ID

4562

InChIKey

KVTYWHGIZSCFLG-UHFFFAOYSA-N

Canonical SMILES

CCCCCC(=O)Cc2cc(O)cc3Oc1c(cc(O)c(C(=O)O)c1(CCCCC))OC(=O)c23

Standard InChI

InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)

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
• 2060381#16929
• 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

6

CDK 2.12 · 2026-08-19

Hydrogen bond donors

3

CDK 2.12 · 2026-08-19

Rotatable bonds

11

CDK 2.12 · 2026-08-19

Topological polar surface area

130.36 Ų

CDK 2.12 · 2026-08-19

Molecular weight

470.513 g/mol

CDK 2.12 · 2026-08-19

XLogP

5.996

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Toxicity Benchmark

  Dataset #5 · 84-24-2

• Ames Categorization

  Dataset #6 · 84-24-2

• Antifungal Pump Inhibitors

  Dataset #18 · 24823972