LOPAC 00001

Structure and identifiers

Imported compound names

Atropine methyl nitrateCompound induced Neuronal Stem Cell Differentiation · compound_name

Atropine methyl bromideCompound induced Neuronal Stem Cell Differentiation · compound_name

17882P.falciparum Sensitivity · compound_name

24784951Mitochondrial Fusion · compound_name

MolClass ID

24

InChIKey

PIPAJLPNWZMYQA-UHFFFAOYSA-N

Canonical SMILES

C[N+]3(C)(C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2))

Standard InChI

InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1

Stored Murcko scaffold

O([CH]Cc1ccccc1)C2CC3CCC(C2)[NH2+]3

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.

• Ipratropium bromide#1458
• Methylatropine nitrate#1990
• Ipratropiumbromide#9222
• 855978#37345
• [O-][N+]([O-])=O.C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#153585
• [BrH-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#153883
• [BrH-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#155239
• [BrH-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1#155778

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

3

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

5

CDK 2.12 · 2026-08-19

Topological polar surface area

46.53 Ų

CDK 2.12 · 2026-08-19

Molecular weight

304.405 g/mol

CDK 2.12 · 2026-08-19

XLogP

1.637

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 24

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 27

• P.falciparum Sensitivity

  Dataset #8 · 17882

• Mitochondrial Fusion

  Dataset #19 · 24784951