Molecule card · MolClass #18305

2069717

2069717: 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: 18305
InChIKey: KWVSWWMSWCHKPW-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)n4c(CCc2nc(no2)c3ccc(cc3)Cl)nnc4S
Standard InChI: InChI=1S/C20H12ClF6N5OS/c21-13-3-1-10(2-4-13)17-28-16(33-31-17)6-5-15-29-30-18(34)32(15)14-8-11(19(22,23)24)7-12(9-14)20(25,26)27/h1-4,7-9H,5-6H2,(H,30,34)
Stored Murcko scaffold: n1nc(n(c1)-c2ccccc2)CCc3nc(no3)-c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.852 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.268; 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: 59.2%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.7%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 20.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 53.3%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 72.8%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 18.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 23.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2069717