24867517

Structure and identifiers

Imported compound names

24867517P.falciparum Sensitivity · compound_name

MolClass ID

9675

InChIKey

KPJZHOPZRAFDTN-YZVOILCLSA-N

Canonical SMILES

CCC(CO)NC(=O)C2C=C1c4cccc3c4(c(CC1N(C)C2)cn3(C))

Standard InChI

InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19+/m0/s1

Stored Murcko scaffold

c1cc2[nH]cc3c2c(c1)C4=CCCNC4C3

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.

• LOPAC 00289#683
• LOPAC 01021#713
• LOPAC 01038#726
• LOPAC 00550#791
• Lysergol#1471
• Lisuride (S)(-)#1553
• Methylergometrine maleate#1655
• 87633-43-0#5733
• 87633-43-0#8649
• 24867510#9755
• 24824134#35593
• 855989#36114
• CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O#153844

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

4

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

5

CDK 2.12 · 2026-08-19

Topological polar surface area

57.5 Ų

CDK 2.12 · 2026-08-19

Molecular weight

353.459 g/mol

CDK 2.12 · 2026-08-19

XLogP

1.844

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• P.falciparum Sensitivity

  Dataset #8 · 24867517