Molecule card · MolClass #151339

Oc1c2ccccc2ccc1c1nn2C=Nc3sc4CCCCCc4c3c2n1

Oc1c2ccccc2ccc1c1nn2C=Nc3sc4CCCCCc4c3c2n1: 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: 151339
InChIKey: HIARVNWTCBGZFS-UHFFFAOYSA-N
Canonical SMILES: OC1=C(C=CC=2C=CC=CC12)C=3N=C4C5=C(N=CN4N3)SC6=C5CCCCC6
Standard InChI: InChI=1S/C22H18N4OS/c27-19-14-7-5-4-6-13(14)10-11-16(19)20-24-21-18-15-8-2-1-3-9-17(15)28-22(18)23-12-26(21)25-20/h4-7,10-12,27H,1-3,8-9H2
Stored Murcko scaffold: n1cn2nc(nc2c3c1sc4c3CCCCC4)-c5ccc6ccccc6c5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 91.55 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 386.471 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.844; 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: 95.1%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.7%
Applicability domain: In domain
Scaffold similarity: 74.6%

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: 70.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-29

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: 47.3%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.3%

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: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

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: 31.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 56.1%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

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: 26.9%

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: 20.3%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.