Structure of molecule 643

Molecule card · MolClass #643

LOPAC 00444

LOPAC 00444: 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
Loperamide hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Loperamide hydrochlorideFlucanozole Synergizer · compound_name
loperamideBlood Brain Barrier · compound_name
71420P.falciparum Sensitivity · compound_name
103220983Liver Toxcicity · compound_name
MolClass ID
643
InChIKey
RDOIQAHITMMDAJ-UHFFFAOYSA-N
Canonical SMILES
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(cc2)Cl)(c3ccccc3)c4ccccc4
Standard InChI
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C(c2ccccc2)CCN3CCC(c4ccccc4)CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
43.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
477.039 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.465
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 · 669

  • Flucanozole Synergizer

    Dataset #3 · Loperamide hydrochloride

  • Blood Brain Barrier

    Dataset #7 · loperamide

  • P.falciparum Sensitivity

    Dataset #8 · 71420

  • BetaCell Transdifferentiation

    Dataset #11 · 80

  • Liver Toxcicity

    Dataset #17 · 103220983

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM92