Structure of molecule 1202

Molecule card · MolClass #1202

LOPAC 00762

LOPAC 00762: 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
Chelerythrine chlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
72311P.falciparum Sensitivity · compound_name
MolClass ID
1202
InChIKey
LLEJIEBFSOEYIV-UHFFFAOYSA-N
Canonical SMILES
COc4ccc3c2ccc1cc5OCOc5(cc1c2[n+](C)cc3c4(OC))
Standard InChI
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
Stored Murcko scaffold
O1c2cc3ccc4c5ccccc5c[nH+]c4c3cc2OC1

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
40.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.617
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 · 1247

  • P.falciparum Sensitivity

    Dataset #8 · 72311

  • BetaCell Transdifferentiation

    Dataset #11 · 822398