Molecule card · MolClass #156295
CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12
CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(C)=O)c(O)c(C)c(O)c12: 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
- 156295
- InChIKey
- ITNAPFQWGONXRC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=1C(O)=C(C(O)=C2C1OC=3C(=C(O)C(=C(O)C32)C)C(=O)C)C)C
- Standard InChI
- InChI=1S/C18H16O7/c1-5-13(21)9(7(3)19)17-11(15(5)23)12-16(24)6(2)14(22)10(8(4)20)18(12)25-17/h21-24H,1-4H3
- Stored Murcko scaffold
- o1c2ccccc2c3ccccc13
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.
- 4106-66-5#2452
- 84761-86-4#2508
- 132-64-9#3131
- 25074-67-3#3817
- 51230-49-0#6592
- 74992-96-4#7459
- 20927-95-1#7860
- 144280-50-2#8138
- 5408-55-9#8174
- 86607-81-0#8373
- 5410-97-9#8803
- 3123265#17120
- CCC(C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)CC)c(O)c3c2c1O#155961
- CC(C)CC(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c12#156433
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 128.2 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 344.316 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 2.861
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 77.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 62.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 50.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 96.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.6%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 76.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.