Structure of molecule 888

Molecule card · MolClass #888

LOPAC 00222

LOPAC 00222: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Pirenzepine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
pirenzepineCaco2 Penetration · compound_name
Pirenzepine dihydrochlorideFlucanozole Synergizer · compound_name
PirenzepineBlood Brain Barrier · compound_name
71405P.falciparum Sensitivity · compound_name
855667Mitochondrial Fusion · compound_name
MolClass ID
888
InChIKey
RMHMFHUVIITRHF-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)CC(=O)N3c4ccccc4(C(=O)Nc2cccnc23)
Standard InChI
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
Stored Murcko scaffold
n1cccc2N[CH]c3ccccc3N([CH]CN4CCNCC4)c12

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
68.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.577
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 · 920

  • Caco2 Penetration

    Dataset #2 · pirenzepine

  • Flucanozole Synergizer

    Dataset #3 · Pirenzepine dihydrochloride

  • Blood Brain Barrier

    Dataset #7 · Pirenzepine

  • P.falciparum Sensitivity

    Dataset #8 · 71405

  • Mitochondrial Fusion

    Dataset #19 · 855667

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM24