Molecule card · MolClass #151192

Oc1c2ccccc2c2nc3ccccc3nc2c1c1ccc(F)cc1

Oc1c2ccccc2c2nc3ccccc3nc2c1c1ccc(F)cc1: 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: 151192
InChIKey: PNAQJYYWTTZBAZ-UHFFFAOYSA-N
Canonical SMILES: FC=1C=CC(=CC1)C2=C(O)C=3C=CC=CC3C4=NC=5C=CC=CC5N=C42
Standard InChI: InChI=1S/C22H13FN2O/c23-14-11-9-13(10-12-14)19-21-20(15-5-1-2-6-16(15)22(19)26)24-17-7-3-4-8-18(17)25-21/h1-12,26H
Stored Murcko scaffold: n1c2ccccc2nc3c1c4ccccc4cc3-c5ccccc5

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.

CCc1ccc(cc1)c1c(O)c2ccccc2c2nc3ccccc3nc21#151102

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 1; CDK 2.12 · 2026-10-29
Topological polar surface area: 46.01 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 340.351 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.367; 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

active

Model confidence: 82.9%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.7%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.1%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-29

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: 48.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 73.7%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 55.8%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 86.9%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 50.9%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.