Molecule card · MolClass #151952

Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1

Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)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: 151952
InChIKey: NZFNXWQNBYZDAQ-UHFFFAOYSA-N
Canonical SMILES: Cl.S1C=2C=CC=CC2N(C3=CC(SC)=CC=C13)CCC4N(C)CCCC4
Standard InChI: InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
Stored Murcko scaffold: S1c2ccccc2N(c3ccccc13)CCC4NCCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 4; CDK 2.12 · 2026-10-30
Topological polar surface area: 57.08 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 407.038 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.456; CDK 2.12 · 2026-10-30

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: 60.3%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 59.4%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: In domain
Scaffold similarity: 64.7%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 68.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 64.9%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.3%
Applicability domain: In domain
Scaffold similarity: 73.3%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 67.1%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.4%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.6%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-30

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: 63.6%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 79.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.