Molecule card · MolClass #81091

KM 08829

KM 08829: 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 08829Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81091
InChIKey: CJWDPWYLYZVGBL-UHFFFAOYSA-N
Canonical SMILES: CSc4nn(cc4(C(=O)ON=C1CC3CCCC(C1)N3(Cc2ccccc2)))c5ccccc5
Standard InChI: InChI=1S/C26H28N4O2S/c1-33-25-24(18-30(27-25)21-11-6-3-7-12-21)26(31)32-28-20-15-22-13-8-14-23(16-20)29(22)17-19-9-4-2-5-10-19/h2-7,9-12,18,22-23H,8,13-17H2,1H3
Stored Murcko scaffold: N(O[CH]c1cnn(c1)-c2ccccc2)=C3CC4N(Cc5ccccc5)C(C3)CCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.317; 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: 84.6%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

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: 30.5%

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: 27.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.8%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 08829