Molecule card · MolClass #154022

Cl.Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(CCc1ccc(cc1)N=C=S)C2=O)c1ccccc1

Cl.Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(CCc1ccc(cc1)N=C=S)C2=O)c1ccccc1: 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: 154022
InChIKey: MHDTWYNWOBNGFA-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(C1=CC=C(F)C=C1)CCCN2CCC3(C(=O)N(CN3C=4C=CC=CC4)CCC5=CC=C(N=C=S)C=C5)CC2
Standard InChI: InChI=1S/C32H33FN4O2S.ClH/c33-27-12-10-26(11-13-27)30(38)7-4-19-35-21-17-32(18-22-35)31(39)36(24-37(32)29-5-2-1-3-6-29)20-16-25-8-14-28(15-9-25)34-23-40;/h1-3,5-6,8-15H,4,7,16-22,24H2;1H
Stored Murcko scaffold: c1ccc(cc1)[CH]CCCN2CCC3([CH]N(CN3c4ccccc4)CCc5ccccc5)CC2

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.

LOPAC 01101#798

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 10; CDK 2.12 · 2026-10-31
Topological polar surface area: 88.31 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 593.157 g/mol; CDK 2.12 · 2026-10-31
XLogP: 7.596; CDK 2.12 · 2026-10-31

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 76.8%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 73.1%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.4%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.4%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-31

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: 65.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 66.8%
Applicability domain: In domain
Scaffold similarity: 69.2%

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: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.8%
Applicability domain: In domain
Scaffold similarity: 76.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.