Molecule card · MolClass #156438
OC1C(Oc2cc(O)ccc2C1=O)c1cc(O)c(O)c(O)c1
OC1C(Oc2cc(O)ccc2C1=O)c1cc(O)c(O)c(O)c1: molecular structure, identifiers, source datasets and 14 saved model results in MolClass.
0 source records · 14 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156438
- InChIKey
- VSJCDPYIMBSOKN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C2=CC=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O
- Standard InChI
- InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H
- Stored Murcko scaffold
- O1c2ccccc2[CH]CC1c3ccccc3
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.
- LOPAC 01251#1114
- Naringenine#1557
- Hesperetin#1761
- NARINGENIN#2250
- 2927290#10308
- 443758#11152
- 3131449#13800
- 3130501#13829
- 2065729#13845
- 26725093#33147
- 24841453#48894
- 22406116#50122
- BTB 14847#65697
- CS(=O)(=O)OC1C(=O)c2ccccc2OC1c1ccc(Br)cc1#151774
- COc1ccc(cc1O)C1CC(=O)c2c(O)cc(O)cc2O1#155433
- Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)c(O)c1#156044
- COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1#156198
- O=C1CC(Oc2ccccc12)c1ccccc1#156265
- COc1cc(OC)c2C(=O)CC(Oc2c1)c1ccccc1#156371
- Oc1ccc(cc1)C1CC(=O)c2ccccc2O1#156382
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 1
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 127.45 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 304.252 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 1.878
- 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.
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 63.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 77.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 63.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 58.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
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
- 40.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.