Structure of molecule 2728

Molecule card · MolClass #2728

35367-38-5

35367-38-5: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
2728
InChIKey
QQQYTWIFVNKMRW-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(=O)c1c(F)cccc1(F))Nc2ccc(cc2)Cl
Standard InChI
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
Stored Murcko scaffold
c1ccc(cc1)[CH]N[CH]Nc2ccccc2

Registry normalization: MIGRATED_RAW. 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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
58.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.684 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.456
CDK 2.12 · 2026-08-19

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
70.9%
Applicability domain
In domain
Scaffold similarity
95.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
85.7%
Applicability domain
In domain
Scaffold similarity
74.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
66.2%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
50.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
86.0%
Applicability domain
Outside domain
Scaffold similarity
38.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
72.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
63.6%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
56.8%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

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
32.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 35367-38-5