Molecule card · MolClass #81051

KM 03631

KM 03631: 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 03631Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81051
InChIKey: HHIOQMNISFTYFQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C2CC(=O)c3c(C2)c(C#N)sc3S(C)=O
Standard InChI: InChI=1S/C17H15NO2S2/c1-10-3-5-11(6-4-10)12-7-13-15(9-18)21-17(22(2)20)16(13)14(19)8-12/h3-6,12H,7-8H2,1-2H3
Stored Murcko scaffold: s1cc2[CH]CC(c3ccccc3)Cc2c1

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.

KM 03609#81050

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.275; 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

inactive

Model confidence: 76.8%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 77.1%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 80.0%
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

none

Model confidence: 52.9%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

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: 37.6%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 03631