Molecule card · MolClass #10668
828699
828699: 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
- 828699HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10668
- InChIKey
- KFCSKMZRASTESH-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2cnc1cc(ccc12)NCc3ccccn3
- Standard InChI
- InChI=1S/C16H18N4/c1-2-9-20-12-19-15-10-13(6-7-16(15)20)18-11-14-5-3-4-8-17-14/h3-8,10,12,18H,2,9,11H2,1H3
- Stored Murcko scaffold
- n1ccccc1CNc2ccc3[nH]cnc3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.595
- 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
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
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
- 34.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 828699