Structure of molecule 424

Molecule card · MolClass #424

LOPAC 00174

LOPAC 00174: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Benztropine mesylateCompound induced Neuronal Stem Cell Differentiation · compound_name
238053P.falciparum Sensitivity · compound_name
MolClass ID
424
InChIKey
GIJXKZJWITVLHI-UHFFFAOYSA-N
Canonical SMILES
CN4C1CCC4(CC(C1)OC(c2ccccc2)c3ccccc3)
Standard InChI
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
Stored Murcko scaffold
O(C(c1ccccc1)c2ccccc2)C3CC4NC(CC4)C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.43 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.281
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 · 439

  • P.falciparum Sensitivity

    Dataset #8 · 238053

  • BetaCell Transdifferentiation

    Dataset #11 · 1141