Molecule card · MolClass #156332
Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1
Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156332
- InChIKey
- ZZBWSNKBZKPGAK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=2C(O)=CC=CC2CC3=CC(=CC(O)=C13)C
- Standard InChI
- InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]c3ccccc3C2
Registry normalization: IMPORTED_CDK_2_12. 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.
- 3571-31-1#2579
- 3022-61-5#3604
- 1143-38-0#3642
- 75464-10-7#3820
- 75464-11-8#4730
- 90-44-8#5269
- 6313-44-6#8777
- 22412668#30597
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 240.255 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.145
- CDK 2.12 · 2026-11-02
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
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 74.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 74.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 68.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 75.1%
- Applicability domain
- In domain
- Scaffold similarity
- 74.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 85.2%
- 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
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 73.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 59.6%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 77.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.