Molecule card · MolClass #61740
KM 07869
KM 07869: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KM 07869Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 61740
- InChIKey
- DMPHPSHGWNYPAH-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOC(=O)c1cccs1)c3nccnc3(Oc2cccc(c2)C(F)(F)F)
- Standard InChI
- InChI=1S/C17H11F3N4O3S/c18-17(19,20)10-3-1-4-11(9-10)26-15-13(22-6-7-23-15)14(21)24-27-16(25)12-5-2-8-28-12/h1-9H,(H2,21,24)
- Stored Murcko scaffold
- N(O[CH]c1sccc1)=Cc2nccnc2Oc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.432
- 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
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 17.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 07869