Molecule card · MolClass #81173

RH 01799

RH 01799: 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: RH 01799Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81173
InChIKey: NQQUPBFWAUWTTI-UHFFFAOYSA-N
Canonical SMILES: OC(c1ccc(cc1)OC(F)(F)F)c2cc3cc(ccc3(o2))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H10F3NO5/c17-16(18,19)25-12-4-1-9(2-5-12)15(21)14-8-10-7-11(20(22)23)3-6-13(10)24-14/h1-8,15,21H
Stored Murcko scaffold: o1c2ccccc2cc1Cc3ccccc3

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.

RH 01796#80623

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.898; 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: 76.2%
Applicability domain: In domain
Scaffold similarity: 54.5%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 88.4%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 51.2%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-29

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: 38.7%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 25.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 01799