Structure of molecule 891

Molecule card · MolClass #891

LOPAC 01168

LOPAC 01168: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Piribedil maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
Piribedil hydrochlorideFlucanozole Synergizer · compound_name
11957664P.falciparum Sensitivity · compound_name
4850HSP90 PPI Inhibition · compound_name
MolClass ID
891
InChIKey
OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Canonical SMILES
c1cnc(nc1)N2CCN(CC2)Cc3ccc4OCOc4(c3)
Standard InChI
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
Stored Murcko scaffold
n1cccnc1N2CCN(Cc3ccc4OCOc4c3)CC2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
50.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.628
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 · 923

  • Flucanozole Synergizer

    Dataset #3 · Piribedil hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 11957664

  • HSP90 PPI Inhibition

    Dataset #9 · 4850