Structure of molecule 1183

Molecule card · MolClass #1183

LOPAC 00642

LOPAC 00642: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

7 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
TrimethoprimCompound induced Neuronal Stem Cell Differentiation · compound_name
TrimethoprimFlucanozole Synergizer · compound_name
TrimethoprimBlood Brain Barrier · compound_name
5578P.falciparum Sensitivity · compound_name
103164817Liver Toxcicity · compound_name
MolClass ID
1183
InChIKey
IEDVJHCEMCRBQM-UHFFFAOYSA-N
Canonical SMILES
COc2cc(Cc1cnc(N)nc1(N))cc(OC)c2(OC)
Standard InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
Stored Murcko scaffold
n1cncc(c1)Cc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
105.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.318 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.783
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

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.2%
Applicability domain
In domain
Scaffold similarity
61.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
50.8%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
65.5%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
85.7%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
89.6%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
58.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
69.9%
Applicability domain
In domain
Scaffold similarity
60.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
72.9%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
56.5%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
73.3%
Applicability domain
In domain
Scaffold similarity
60.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1228

  • Flucanozole Synergizer

    Dataset #3 · Trimethoprim

  • Toxicity Benchmark

    Dataset #5 · 738-70-5

  • Blood Brain Barrier

    Dataset #7 · Trimethoprim

  • P.falciparum Sensitivity

    Dataset #8 · 5578

  • Liver Toxcicity

    Dataset #17 · 103164817

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM6