Structure of molecule 520

Molecule card · MolClass #520

LOPAC 00601

LOPAC 00601: 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
Hemicholinium-3Compound induced Neuronal Stem Cell Differentiation · compound_name
Hemicholinium bromideFlucanozole Synergizer · compound_name
9399P.falciparum Sensitivity · compound_name
MolClass ID
520
InChIKey
JIWUESGGKYLPPG-UHFFFAOYSA-N
Canonical SMILES
C[N+]1(C)(CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)(C[N+](C)(C)CCO4))
Standard InChI
InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
Stored Murcko scaffold
O1CC[NH2+]CC1c2ccc(cc2)-c3ccc(cc3)C4OCC[NH2+]C4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.539 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.718
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 · 539

  • Flucanozole Synergizer

    Dataset #3 · Hemicholinium bromide

  • P.falciparum Sensitivity

    Dataset #8 · 9399