Structure of molecule 1210

Molecule card · MolClass #1210

LOPAC 00826

LOPAC 00826: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Dequalinium analog, C-14 linkerCompound induced Neuronal Stem Cell Differentiation · compound_name
9853645P.falciparum Sensitivity · compound_name
2497HSP90 PPI Inhibition · compound_name
MolClass ID
1210
InChIKey
AJMJJYUKTZBJKQ-UHFFFAOYSA-P
Canonical SMILES
Cc4cc(N)c1ccccc1[n+]4(CCCCCCCCCCCCCC[n+]3c(C)cc(N)c2ccccc23)
Standard InChI
InChI=1S/C34H46N4/c1-27-25-31(35)29-19-13-15-21-33(29)37(27)23-17-11-9-7-5-3-4-6-8-10-12-18-24-38-28(2)26-32(36)30-20-14-16-22-34(30)38/h13-16,19-22,25-26,35-36H,3-12,17-18,23-24H2,1-2H3/p+2
Stored Murcko scaffold
c1ccc2c(c1)ccc[n+]2CCCCCCCCCCCCCC[n+]3cccc4ccccc43

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
59.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
512.773 g/mol
CDK 2.12 · 2026-08-19
XLogP
11.962
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 · 1256

  • P.falciparum Sensitivity

    Dataset #8 · 9853645

  • HSP90 PPI Inhibition

    Dataset #9 · 2497