Molecule card · MolClass #80536
KM 07115
KM 07115: 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 07115Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80536
- InChIKey
- VQEGHBUQNBKNNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1COc2ccccc2(O1))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H14ClNO3/c17-12-7-5-11(6-8-12)16(19)18-9-13-10-20-14-3-1-2-4-15(14)21-13/h1-8,13H,9-10H2,(H,18,19)
- Stored Murcko scaffold
- O1c2ccccc2OC(C1)CN[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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.25
- 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
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 77.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
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
- 43.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 57.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 07115