Molecule card · MolClass #155135

Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1

Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1: 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: 155135
InChIKey: GAQAKFHSULJNAK-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(OCC)NC1=CC=C2SC=3C=CC=CC3N(C(=O)CCN4CCOCC4)C2=C1
Standard InChI: InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H
Stored Murcko scaffold: O1CCN(CC1)CC[CH]N2c3ccccc3Sc4ccccc42

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.

Moricizine hydrochloride#1995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 8; CDK 2.12 · 2026-11-01
Topological polar surface area: 96.41 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 463.979 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.8; 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: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 89.1%
Applicability domain: In domain
Scaffold similarity: 68.6%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.0%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: In domain
Scaffold similarity: 57.9%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.2%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

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: 93.1%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

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: In domain
Scaffold similarity: 57.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 64.8%
Applicability domain: In domain
Scaffold similarity: 63.4%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.5%
Applicability domain: In domain
Scaffold similarity: 60.0%

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: 65.3%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 74.9%
Applicability domain: In domain
Scaffold similarity: 77.7%

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: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.5%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.