Molecule card · MolClass #80538

KM 07972

KM 07972: 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 07972Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80538
InChIKey: QHIBDLKKCVOKOK-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c2cc3nc(cc(NNC(=O)c1ccc(cc1)Cl)n3(n2))C(F)(F)F
Standard InChI: InChI=1S/C18H17ClF3N5O/c1-17(2,3)12-8-14-23-13(18(20,21)22)9-15(27(14)26-12)24-25-16(28)10-4-6-11(19)7-5-10/h4-9,24H,1-3H3,(H,25,28)
Stored Murcko scaffold: n1ccc(NN[CH]c2ccccc2)n3nccc13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.809 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.178; 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: 68.9%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 83.1%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 22.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

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: 27.5%

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: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 21.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 07972