Molecule card · MolClass #80431

HAN 00373

HAN 00373: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: HAN 00373Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80431
InChIKey: VXJKSHGQYVEYMB-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)N2CCN(CC2)c3nc(ns3)c4ccccc4
Standard InChI: InChI=1S/C20H18F3N5O2S/c21-20(22,23)30-16-8-6-15(7-9-16)24-18(29)27-10-12-28(13-11-27)19-25-17(26-31-19)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,24,29)
Stored Murcko scaffold: n1sc(nc1-c2ccccc2)N3CCN([CH]Nc4ccccc4)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.533; 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: 78.7%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 92.7%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 51.8%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 27.4%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-28

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 20.1%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HAN 00373