Structure of molecule 1043

Molecule card · MolClass #1043

LOPAC 00237

LOPAC 00237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Trihexyphenidyl hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Trihexyphenidyl-D,L HydrochlorideFlucanozole Synergizer · compound_name
66007P.falciparum Sensitivity · compound_name
MolClass ID
1043
InChIKey
HWHLPVGTWGOCJO-UHFFFAOYSA-N
Canonical SMILES
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3
Standard InChI
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
Stored Murcko scaffold
c1ccc(cc1)C(CCN2CCCCC2)C3CCCCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.521
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 · 1083

  • Flucanozole Synergizer

    Dataset #3 · Trihexyphenidyl-D,L Hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 66007