Molecule card · MolClass #1731
Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride
Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride: 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
- Imported compound names
- Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1731
- InChIKey
- HMYJLVDKPJHJCF-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCNC(C)c2(cc1(OC))
- Standard InChI
- InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)CNCC2
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 00040#280
- Salsolinol hydrobromide#1572
- Debrisoquin sulfate#1633
- 37597-20-9#2870
- 91-21-4#6767
- 6604742#9781
- 3187210#14326
- 1543973#16551
- ZINC20398300#23740
- HMDB01189#23982
- HMDB05199#24161
- HMDB06468#24193
- 24827139#27878
- 3712125#29755
- 24804424#30019
- 22411850#35806
- 850378#37508
- 842954#38761
- 864779#42309
- Br.CC1NCCc2cc(O)c(O)cc12#155309
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.468
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 97.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 88.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.2%
- Applicability domain
- In domain
- Scaffold similarity
- 84.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 66.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride