Molecule card · MolClass #155340

CN1CCC(CC1)=C1c2ccccc2Sc2ccccc21.OC(=O)C=CC(O)=O

CN1CCC(CC1)=C1c2ccccc2Sc2ccccc21.OC(=O)C=CC(O)=O: 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: 155340
InChIKey: IPANUAHQWFDVAG-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.S1C=2C=CC=CC2C(C=3C=CC=CC13)=C4CCN(C)CC4
Standard InChI: InChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: S1c2ccccc2C(c3ccccc13)=C4CCNCC4

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.

Pimethixene maleate#1704

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 2; CDK 2.12 · 2026-11-01
Topological polar surface area: 103.14 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 409.5 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.619; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 91.4%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 52.5%
Applicability domain: In domain
Scaffold similarity: 64.2%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 80.1%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

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: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.6%

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: 64.3%
Applicability domain: In domain
Scaffold similarity: 61.7%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.