Molecule card · MolClass #150929

CCOC(=O)Cc1nnc2n1c1nonc1N=C2Nc1ccccc1Cl

CCOC(=O)Cc1nnc2n1c1nonc1N=C2Nc1ccccc1Cl: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150929
InChIKey: MAXSGCKJNJKWIL-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1=NN=C2C(=NC3=NON=C3N21)NC=4C=CC=CC4Cl
Standard InChI: InChI=1S/C15H12ClN7O3/c1-2-25-11(24)7-10-19-20-14-12(17-9-6-4-3-5-8(9)16)18-13-15(23(10)14)22-26-21-13/h3-6H,2,7H2,1H3,(H,17,18,21)
Stored Murcko scaffold: n1nc2c(nc3nonc3n2c1)Nc4ccccc4

Registry normalization: IMPORTED_CDK_2_12. 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: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 120.33 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 373.754 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.094; CDK 2.12 · 2026-10-29

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 65.8%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.1%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 71.8%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.6%
Applicability domain: Outside domain
Scaffold similarity: 24.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-10-29

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-29

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 20.5%

Recorded 2026-10-29

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 55.6%
Applicability domain: Outside domain
Scaffold similarity: 23.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 24.8%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 22.9%

Recorded 2026-10-29

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app+

Model confidence: 95.4%
Applicability domain: Outside domain
Scaffold similarity: 22.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.