Molecule card · MolClass #81072
KM 06867
KM 06867: 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 06867Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81072
- InChIKey
- BCMNDLFXHIDWAI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)OCCSc2ccc(c3nonc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H13N3O6S/c1-23-11-4-2-10(3-5-11)16(20)24-8-9-26-13-7-6-12(19(21)22)14-15(13)18-25-17-14/h2-7H,8-9H2,1H3
- Stored Murcko scaffold
- n1onc2c1cccc2SCCO[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.904
- 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
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 06867