Molecule card · MolClass #16549
2060200
2060200: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16549
- InChIKey
- KGYCKUADVHYVLM-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC1C3(CCC2(C)(OC2(CCC1(C)(O)))))
- Standard InChI
- InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-8-15(4)12(17-15)6-7-14(11,3)16/h10-12,16H,5-9H2,1-4H3
- Stored Murcko scaffold
- O1C2CCCC3CCC3CCC12
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 91.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 73.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 98.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.4%
- Applicability domain
- In domain
- Scaffold similarity
- 95.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 80.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
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
- 44.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.3%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2060200