Molecule card · MolClass #153393

CCc1ccc2oc(nc2c1)c1cccc(NC(C)=O)c1

CCc1ccc2oc(nc2c1)c1cccc(NC(C)=O)c1: 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: 153393
InChIKey: QTHNDVMBUKJECM-UHFFFAOYSA-N
Canonical SMILES: O=C(NC=1C=CC=C(C1)C2=NC3=CC(=CC=C3O2)CC)C
Standard InChI: InChI=1S/C17H16N2O2/c1-3-12-7-8-16-15(9-12)19-17(21-16)13-5-4-6-14(10-13)18-11(2)20/h4-10H,3H2,1-2H3,(H,18,20)
Stored Murcko scaffold: n1c(oc2ccccc12)-c3ccccc3

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.

2-(4-methoxyphenyl)-1,3-benzoxazole#2389
131862-19-6#2665
131862-20-9#2727
835-71-2#3006
835-64-3#3812
833-50-1#4413
32959-60-7#5050
1141-35-1#5472
14625-58-2#7047
22868-29-7#7283
888125#10635
879560#10642
1723668#13096
1438838#13361
1250822#13371
1207097#13413
1229593#13426
1239560#13471
1531666#13513
1709602#13518

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 55.13 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.315; CDK 2.12 · 2026-10-31

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: 87.4%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 54.2%
Applicability domain: In domain
Scaffold similarity: 70.9%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.4%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 62.9%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 71.1%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.9%
Applicability domain: In domain
Scaffold similarity: 76.5%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 82.2%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 55.0%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.4%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

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: 24.3%

Recorded 2026-10-31

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: 38.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.