Molecule card · MolClass #152692

OC1n2nc(cc2N=C2CCCC=12)c1ccc(I)cc1

OC1n2nc(cc2N=C2CCCC=12)c1ccc(I)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: 152692
InChIKey: YUTZLBCUOAJGJL-UHFFFAOYSA-N
Canonical SMILES: IC=1C=CC(=CC1)C2=NN3C(N=C4C(=C3O)CCC4)=C2
Standard InChI: InChI=1S/C15H12IN3O/c16-10-6-4-9(5-7-10)13-8-14-17-12-3-1-2-11(12)15(20)19(14)18-13/h4-8,20H,1-3H2
Stored Murcko scaffold: n1c2cc(nn2cc3c1CCC3)-c4ccccc4

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.

Cc1ccc(cc1)c1cc2N=C3CCCC3=C(n2n1)C(F)(F)F#152646

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 1; CDK 2.12 · 2026-10-30
Topological polar surface area: 50.42 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 377.18 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.136; 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

active

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.3%
Applicability domain: In domain
Scaffold similarity: 67.9%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.7%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.6%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 69.7%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.2%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-10-30

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: 31.9%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.8%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

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: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 23.0%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.