Molecule card · MolClass #151819

Oc1c(I)cc(I)cc1C=NCCNc1ccccc1

Oc1c(I)cc(I)cc1C=NCCNc1ccccc1: 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: 151819
InChIKey: DBDKBWXBOJKAGR-UHFFFAOYSA-N
Canonical SMILES: IC=1C=C(I)C(O)=C(C=NCCNC=2C=CC=CC2)C1
Standard InChI: InChI=1S/C15H14I2N2O/c16-12-8-11(15(20)14(17)9-12)10-18-6-7-19-13-4-2-1-3-5-13/h1-5,8-10,19-20H,6-7H2
Stored Murcko scaffold: N(=Cc1ccccc1)CCNc2ccccc2

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.

PD 00502#81120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 5; CDK 2.12 · 2026-10-29
Topological polar surface area: 44.62 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 492.094 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.114; 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: 60.0%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 76.5%
Applicability domain: In domain
Scaffold similarity: 56.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.4%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 70.2%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 60.9%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

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: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 59.9%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

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: Outside domain
Scaffold similarity: 46.8%

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: 48.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 70.3%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

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: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

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: 39.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.