Structure of molecule 189

Molecule card · MolClass #189

LOPAC 00486

LOPAC 00486: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
AmoxapineCompound induced Neuronal Stem Cell Differentiation · compound_name
AmoxapineFlucanozole Synergizer · compound_name
AMOXEPINECompound accumulation in C. elegans · compound_name
2170P.falciparum Sensitivity · compound_name
MolClass ID
189
InChIKey
QWGDMFLQWFTERH-UHFFFAOYSA-N
Canonical SMILES
c2ccc3Oc1ccc(cc1C(=Nc3(c2))N4CCNCC4)Cl
Standard InChI
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
Stored Murcko scaffold
N=1c2ccccc2Oc3ccccc3C1N4CCNCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
36.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.782 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.515
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
51.4%
Applicability domain
Outside domain
Scaffold similarity
47.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
79.7%
Applicability domain
Outside domain
Scaffold similarity
46.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.4%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
62.3%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.5%
Applicability domain
Outside domain
Scaffold similarity
28.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
65.0%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.8%
Applicability domain
Outside domain
Scaffold similarity
47.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
98.5%
Applicability domain
Outside domain
Scaffold similarity
44.6%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
25.1%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 196

  • Flucanozole Synergizer

    Dataset #3 · Amoxapine

  • Compound accumulation in C. elegans

    Dataset #4 · 14.3180802775944

  • P.falciparum Sensitivity

    Dataset #8 · 2170