Molecule card · MolClass #155123

Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F

Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F: 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: 155123
InChIKey: WANGFTDWOFGECH-UHFFFAOYSA-N
Canonical SMILES: Cl.FC(F)(F)C1=CC=C2C(=C1)C=3C=C(Cl)C=C(Cl)C3C=C2C(O)CCN(CCCC)CCCC
Standard InChI: InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
Stored Murcko scaffold: c1ccc2c(c1)ccc3ccccc32

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 11; CDK 2.12 · 2026-11-01
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 536.885 g/mol; CDK 2.12 · 2026-11-01
XLogP: 9.438; 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: 82.9%
Applicability domain: In domain
Scaffold similarity: 65.5%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: In domain
Scaffold similarity: 65.5%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.1%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 77.1%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 62.8%
Applicability domain: In domain
Scaffold similarity: 61.6%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.9%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 74.6%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 91.8%
Applicability domain: In domain
Scaffold similarity: 63.4%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 85.5%

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: 65.5%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 62.0%
Applicability domain: In domain
Scaffold similarity: 92.5%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 92.5%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 77.9%
Applicability domain: In domain
Scaffold similarity: 65.5%

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: 77.7%
Applicability domain: In domain
Scaffold similarity: 62.6%

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: 46.2%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 64.7%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.