Structure of molecule 9201

Molecule card · MolClass #9201

Praziquantel

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
PraziquantelBlood Brain Barrier · compound_name
MolClass ID
9201
InChIKey
FSVJFNAIGNNGKK-QGZVFWFLSA-N
Canonical SMILES
O=C1CN(CC2c3ccccc3(CCN12))C(=O)C4CCCCC4
Standard InChI
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m1/s1
Stored Murcko scaffold
c1ccc2c(c1)CCN3[CH]CN([CH]C4CCCCC4)CC23

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
40.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.947
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.

  • Blood Brain Barrier

    Dataset #7 · Praziquantel