Structure of molecule 1209

Molecule card · MolClass #1209

LOPAC 00832

LOPAC 00832: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Dequalinium dichlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Dequalinium dichlorideFlucanozole Synergizer · compound_name
10649P.falciparum Sensitivity · compound_name
2993HSP90 PPI Inhibition · compound_name
MolClass ID
1209
InChIKey
PCSWXVJAIHCTMO-UHFFFAOYSA-P
Canonical SMILES
Cc4cc(N)c1ccccc1[n+]4(CCCCCCCCCC[n+]3c(C)cc(N)c2ccccc23)
Standard InChI
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
Stored Murcko scaffold
c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
59.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
456.667 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.686
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 · 1255

  • Flucanozole Synergizer

    Dataset #3 · Dequalinium dichloride

  • P.falciparum Sensitivity

    Dataset #8 · 10649

  • HSP90 PPI Inhibition

    Dataset #9 · 2993

  • BetaCell Transdifferentiation

    Dataset #11 · 1351