Structure of molecule 1181

Molecule card · MolClass #1181

LOPAC 00195

LOPAC 00195: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
WB 64Compound induced Neuronal Stem Cell Differentiation · compound_name
10440396P.falciparum Sensitivity · compound_name
MolClass ID
1181
InChIKey
WNTBFLNHQQTHSU-UHFFFAOYSA-N
Canonical SMILES
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc2cccc(C1(=O))c23)CCCN4C(=O)c6cccc5cccc(C4(=O))c56
Standard InChI
InChI=1S/C40H48N4O4/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3/q+2
Stored Murcko scaffold
c1cc2cccc3[CH]N([CH]c(c1)c23)CCC[NH2+]CCCCCC[NH2+]CCCN4[CH]c5cccc6cccc([CH]4)c65

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
74.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
648.835 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.062
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1226

  • P.falciparum Sensitivity

    Dataset #8 · 10440396