Structure of molecule 884

Molecule card · MolClass #884

LOPAC 00582

LOPAC 00582: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

6 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Papaverine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Papaverine hydrochlorideFlucanozole Synergizer · compound_name
PAPAVERINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
6084P.falciparum Sensitivity · compound_name
MolClass ID
884
InChIKey
XQYZDYMELSJDRZ-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(Cc2nccc1cc(OC)c(cc12)OC)cc3(OC)
Standard InChI
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
Stored Murcko scaffold
n1ccc2ccccc2c1Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
49.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.386 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.272
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 · 915

  • Flucanozole Synergizer

    Dataset #3 · Papaverine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -6.20339833291354

  • Toxicity Benchmark

    Dataset #5 · 61-25-6

  • P.falciparum Sensitivity

    Dataset #8 · 6084

  • BetaCell Transdifferentiation

    Dataset #11 · 959