Molecule card · MolClass #7613
206-44-0
206-44-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 9154HSP90 PPI Inhibition · compound_name
- MolClass ID
- 7613
- InChIKey
- GVEPBJHOBDJJJI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)c4cccc3cccc2c34
- Standard InChI
- InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
- Stored Murcko scaffold
- c1ccc-2c(c1)-c3cccc4cccc2c43
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.
- 192705-52-5#2567
- 88020-91-1#2570
- 2693-46-1#2626
- 103393-70-0#3151
- 5869-25-0#3471
- 13177-25-8#3727
- 88746-58-1#3745
- 13177-26-9#3834
- 135325-62-1#4052
- 135295-00-0#4424
- 133550-91-1#4740
- 103393-72-2#5042
- 957-52-8#5392
- 77061-07-5#5446
- 192705-54-7#5849
- 13177-27-0#5877
- 126831-76-3#5886
- 70249-46-6#5940
- 192705-53-6#6022
- 135294-99-4#6134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.146
- 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
- 59.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 68.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 98.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 98.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
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
- 24.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Ames Categorization
Dataset #6 · 206-44-0
HSP90 PPI Inhibition
Dataset #9 · 9154