Structure of molecule 1031

Molecule card · MolClass #1031

LOPAC 00175

LOPAC 00175: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Bepridil hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Bepridil hydrochlorideFlucanozole Synergizer · compound_name
BEPRIDIL HYDROCHLORIDECompound accumulation in C. elegans · compound_name
50088P.falciparum Sensitivity · compound_name
MolClass ID
1031
InChIKey
UIEATEWHFDRYRU-UHFFFAOYSA-N
Canonical SMILES
CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
Standard InChI
InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)N(Cc2ccccc2)CCN3CCCC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
15.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.225
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 · 1070

  • Flucanozole Synergizer

    Dataset #3 · Bepridil hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -6.310956086726

  • P.falciparum Sensitivity

    Dataset #8 · 50088

  • BetaCell Transdifferentiation

    Dataset #11 · 1000048