Structure of molecule 61747

Molecule card · MolClass #61747

RDR 03443

RDR 03443: 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
RDR 03443Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
61747
InChIKey
GVCMOCXVYHGACV-UHFFFAOYSA-N
Canonical SMILES
O=C(NCCSCc1cccc(c1)C(F)(F)F)Nc2cccc(c2)C(F)(F)F
Standard InChI
InChI=1S/C18H16F6N2OS/c19-17(20,21)13-4-1-3-12(9-13)11-28-8-7-25-16(27)26-15-6-2-5-14(10-15)18(22,23)24/h1-6,9-10H,7-8,11H2,(H2,25,26,27)
Stored Murcko scaffold
S(Cc1ccccc1)CCN[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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
66.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.247
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
97.3%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
73.3%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.7%
Applicability domain
Outside domain
Scaffold similarity
37.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
70.6%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
73.3%
Applicability domain
Outside domain
Scaffold similarity
30.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
69.0%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
78.8%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.6%
Applicability domain
Outside domain
Scaffold similarity
41.6%

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
28.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RDR 03443