Molecule card · MolClass #155322

CN1CCc2n(Cc3ccccc3)c3ccccc3c2C1.CN1CCc2n(Cc3ccccc3)c3ccccc3c2C1.OS(=O)(=O)c1cccc2c1cccc2S(O)(=O)=O

CN1CCc2n(Cc3ccccc3)c3ccccc3c2C1.CN1CCc2n(Cc3ccccc3)c3ccccc3c2C1.OS(=O)(=O)c1c…: 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: 155322
InChIKey: CJUOSBUQOWKEKJ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)C=1C=CC=C2C1C=CC=C2S(=O)(=O)O.C=1C=CC(=CC1)CN2C=3C=CC=CC3C4=C2CCN(C)C4.C=1C=CC(=CC1)CN2C=3C=CC=CC3C4=C2CCN(C)C4
Standard InChI: InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
Stored Murcko scaffold: c1ccc(cc1)Cn2c3ccccc3c4c2CCNC4.c1ccc(cc1)Cn2c3ccccc3c4c2CCNC4.c1ccc2ccccc2c1

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: 8; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 141.84 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 841.052 g/mol; CDK 2.12 · 2026-11-01
XLogP: 8.53; CDK 2.12 · 2026-11-01

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: 87.2%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 54.1%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 95.6%
Applicability domain: In domain
Scaffold similarity: 66.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.9%
Applicability domain: In domain
Scaffold similarity: 67.6%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.4%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.3%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 95.6%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-11-01

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: 44.9%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 69.3%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app+

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 67.4%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.