Molecule card · MolClass #1637
Hycanthone
Hycanthone: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- HycanthoneFlucanozole Synergizer · compound_name.Compound accumulation in C. elegans · compound_name
- MolClass ID
- 1637
- InChIKey
- MFZWMTSUNYWVBU-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNc3ccc(CO)c2c3(C(=O)c1ccccc1S2)
- Standard InChI
- InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
- Stored Murcko scaffold
- S1c2ccccc2[CH]c3ccccc13
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.
- LOPAC 00755#812
- Chlorprothixene hydrochloride#2052
- CHLORPROTHIXENE HYDROCHLORIDE#2110
- Chlorprothixene hydrochloride#2351
- 112022-07-8#3228
- 23255-93-8#7007
- 479-50-5#7422
- 1942029#18308
- 49647885#34407
- 49647829#34409
- Cc1cc2Sc3ccccc3C(=O)c2cc1O#152726
- Cl.CN(C)CCC=C1c2ccccc2Sc2cc(Cl)ccc21#153903
- Cl.CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21#155368
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.283
- 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
- 59.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 65.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 84.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
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
- 27.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 91.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Hycanthone
Compound accumulation in C. elegans
Dataset #4 · -7.46100861543195
Ames Categorization
Dataset #6 · 23255-93-8
BetaCell Transdifferentiation
Dataset #11 · 1105
Auto-fluorescence Prediction
Dataset #13 · 1105