Structure of molecule 293

Molecule card · MolClass #293

LOPAC 00777

LOPAC 00777: 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
Clemizole hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Clemizole hydrochlorideFlucanozole Synergizer · compound_name
5309446P.falciparum Sensitivity · compound_name
MolClass ID
293
InChIKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
Canonical SMILES
c1ccc4c(c1)nc(CN2CCCC2)n4(Cc3ccc(cc3)Cl)
Standard InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
Stored Murcko scaffold
n1c2ccccc2n(c1CN3CCCC3)Cc4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
21.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.836 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.22
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 · 305

  • Flucanozole Synergizer

    Dataset #3 · Clemizole hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5309446