Molecule card · MolClass #152438

CCn1c(nc2ccccc12)C(O)c1ccccc1OC

CCn1c(nc2ccccc12)C(O)c1ccccc1OC: 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: 152438
InChIKey: FJWZIUOFMBGGPP-UHFFFAOYSA-N
Canonical SMILES: OC(C1=NC=2C=CC=CC2N1CC)C=3C=CC=CC3OC
Standard InChI: InChI=1S/C17H18N2O2/c1-3-19-14-10-6-5-9-13(14)18-17(19)16(20)12-8-4-7-11-15(12)21-2/h4-11,16,20H,3H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1Cc3ccccc3

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.

667123#10780
1448035#17082
857149#27892
Cn1c(Cc2ccccc2)nc2ccccc12#152430
CCCn1c(nc2ccccc12)C(O)c1ccc(OC)cc1#153350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 4; CDK 2.12 · 2026-10-30
Topological polar surface area: 47.28 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 282.338 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.733; CDK 2.12 · 2026-10-30

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: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 71.2%
Applicability domain: In domain
Scaffold similarity: 69.4%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.7%
Applicability domain: In domain
Scaffold similarity: 74.2%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.8%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 55.7%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 75.3%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.3%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 72.0%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 77.2%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 62.8%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.