Molecule card · MolClass #1696
Hexetidine
Hexetidine: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- HexetidineFlucanozole Synergizer · compound_name103387517Liver Toxcicity · compound_name
- MolClass ID
- 1696
- InChIKey
- DTOUUUZOYKYHEP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
- Standard InChI
- InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
- Stored Murcko scaffold
- N1CNCCC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.229
- 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
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.4%
- Applicability domain
- In domain
- Scaffold similarity
- 77.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 56.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 91.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
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
- 22.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Hexetidine
BetaCell Transdifferentiation
Dataset #11 · 922
Liver Toxcicity
Dataset #17 · 103387517