Molecule card · MolClass #10537
1258003
1258003: 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
- 1258003HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10537
- InChIKey
- ZIRJDLACNFPJPF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)Cn4c(NCc2ccccn2)nc3c4(C(=O)N(C)C(=O)N3(C)))Cl
- Standard InChI
- InChI=1S/C21H21ClN6O3/c1-26-18-17(19(29)27(2)21(26)30)28(12-13-10-15(31-3)7-8-16(13)22)20(25-18)24-11-14-6-4-5-9-23-14/h4-10H,11-12H2,1-3H3,(H,24,25)
- Stored Murcko scaffold
- n1cnc2nc(NCc3ncccc3)n(c2c1)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.779
- 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
- 96.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 1258003