Molecule card · MolClass #80555
KM 11083
KM 11083: 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 11083Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80555
- InChIKey
- CFLUOLGPHKIVNJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc2ccccc2(c1))N3CCN(CC3)c5ccnc4cc(ccc45)Cl
- Standard InChI
- InChI=1S/C24H20ClN3O/c25-20-7-8-21-22(16-20)26-10-9-23(21)27-11-13-28(14-12-27)24(29)19-6-5-17-3-1-2-4-18(17)15-19/h1-10,15-16H,11-14H2
- Stored Murcko scaffold
- n1ccc(c2ccccc12)N3CCN([CH]c4ccc5ccccc5c4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.491
- 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
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 68.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 87.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
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
- 38.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 55.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 11083