11957494

Structure and identifiers

Imported compound names

11957494P.falciparum Sensitivity · compound_name

MolClass ID

9483

InChIKey

HOKIDJSKDBPKTQ-GLXFQSAKSA-L

Canonical SMILES

CC(=O)OCC=1CSC2C(NC(=O)CCCC(N)C(=O)[O-])C(=O)N2(C=1(C(=O)[O-]))

Standard InChI

InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1

Stored Murcko scaffold

S1CC=CN2[CH]CC12

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 00765#1218
• Cephalosporanic acid, 7-amino#1646
• 74006-72-7#4495
• 49734236#26349
• 24824069#27775
• 24787016#36307
• [Zn+2].[O-]C(=O)C(N)CCCC(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O#153905
• CC(=O)OCC1CSC2C(N)C(=O)N2C=1C(O)=O#155356
• CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]#155831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

11

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

11

CDK 2.12 · 2026-08-19

Topological polar surface area

207.29 Ų

CDK 2.12 · 2026-08-19

Molecular weight

413.404 g/mol

CDK 2.12 · 2026-08-19

XLogP

-4.667

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• P.falciparum Sensitivity

  Dataset #8 · 11957494