Structure of molecule 1327

Molecule card · MolClass #1327

Berberine chloride

Berberine chloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

6 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Berberine chlorideFlucanozole Synergizer · compound_name
BERBERINE CHLORIDECompound accumulation in C. elegans · compound_name
HMDB03409Metabolite Likeness · compound_name
22405506Mitochondrial Fusion · compound_name
MolClass ID
1327
InChIKey
YBHILYKTIRIUTE-UHFFFAOYSA-N
Canonical SMILES
COc2ccc1cc3c4cc5OCOc5(cc4(CC[n+]3(cc1c2(OC))))
Standard InChI
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
Stored Murcko scaffold
O1c2cc3-c4cc5ccccc5c[n+]4CCc3cc2OC1

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
336.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.701
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.

  • Flucanozole Synergizer

    Dataset #3 · Berberine chloride

  • Compound accumulation in C. elegans

    Dataset #4 · -5.20277396484885

  • BetaCell Transdifferentiation

    Dataset #11 · 909

  • Auto-fluorescence Prediction

    Dataset #13 · 909

  • Metabolite Likeness

    Dataset #15 · HMDB03409

  • Mitochondrial Fusion

    Dataset #19 · 22405506