Molecule card · MolClass #154133

OC(CN1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F)CN1CCN(CC1)c1sc2cc(Cl)ccc2n1

OC(CN1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F)CN1CCN(CC1)c1sc2cc(Cl)ccc2n1: 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: 154133
InChIKey: HMRQJNICZSIWNW-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)C1=CN=C(C(Cl)=C1)N2CCN(CCC2)CC(O)CN3CCN(C4=NC=5C=CC(Cl)=CC5S4)CC3
Standard InChI: InChI=1S/C25H29Cl2F3N6OS/c26-18-2-3-21-22(13-18)38-24(32-21)36-10-7-34(8-11-36)16-19(37)15-33-4-1-5-35(9-6-33)23-20(27)12-17(14-31-23)25(28,29)30/h2-3,12-14,19,37H,1,4-11,15-16H2
Stored Murcko scaffold: n1ccccc1N2CCN(CCC2)CCCN3CCN(c4nc5ccccc5s4)CC3

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: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 87.21 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 589.505 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.018; 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: 75.8%
Applicability domain: In domain
Scaffold similarity: 65.9%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 68.9%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 92.5%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

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: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 93.6%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

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: 67.6%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

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: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 70.3%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.