6433334

Structure and identifiers

Imported compound names

6433334P.falciparum Sensitivity · compound_name

MolClass ID

9554

InChIKey

ZDIGNSYAACHWNL-HNNXBMFYSA-N

Canonical SMILES

CN(C)CCC(c1ccc(cc1)Br)c2ccccn2

Standard InChI

InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1

Stored Murcko scaffold

n1ccccc1Cc2ccccc2

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 00775#239
• LOPAC 00712#244
• LOPAC 00833#302
• LOPAC 00850#354
• LOPAC 00107#907
• Carbinoxamine maleate salt#1432
• doxylamine#9307
• 5281070#9585
• 1908544#16987
• 17387561#46535
• CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O#153591
• CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153623
• CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O#153625
• CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153890
• CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O#153929
• CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#155222

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

2

CDK 2.12 · 2026-08-19

Hydrogen bond donors

0

CDK 2.12 · 2026-08-19

Rotatable bonds

5

CDK 2.12 · 2026-08-19

Topological polar surface area

16.13 Ų

CDK 2.12 · 2026-08-19

Molecular weight

319.24 g/mol

CDK 2.12 · 2026-08-19

XLogP

3.414

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• P.falciparum Sensitivity

  Dataset #8 · 6433334