Structure of molecule 80518

Molecule card · MolClass #80518

KM 04991

KM 04991: 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
KM 04991Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80518
InChIKey
SQHJMHGJKRWWON-UHFFFAOYSA-N
Canonical SMILES
Nc1cc(nn1c2ccc(c(c2)Cl)Cl)c3ccc(cc3)OC(F)(F)F
Standard InChI
InChI=1S/C16H10Cl2F3N3O/c17-12-6-3-10(7-13(12)18)24-15(22)8-14(23-24)9-1-4-11(5-2-9)25-16(19,20)21/h1-8H,22H2
Stored Murcko scaffold
n1c(ccn1-c2ccccc2)-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
53.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.172 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.107
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
In domain
Scaffold similarity
71.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
74.7%
Applicability domain
In domain
Scaffold similarity
76.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
76.7%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
77.9%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
72.9%
Applicability domain
Outside domain
Scaffold similarity
22.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.9%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
84.7%
Applicability domain
Outside domain
Scaffold similarity
40.5%

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
18.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · KM 04991