Molecule card · MolClass #5074
7085-55-4
7085-55-4: 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
- MolClass ID
- 5074
- InChIKey
- IYVFNTXFRYQLRP-UHFFFAOYSA-N
- Canonical SMILES
- CC5OC(OCC4OC(OC=2C(=O)c3c(O)cc(cc3(OC=2(c1ccc(OCCO)c(c1)OCCO)))OCCO)C(O)C(O)C4(O))C(O)C(O)C5(O)
- Standard InChI
- InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(OC3OC(COC4OCCCC4)CCC3)=C1c5ccccc5
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.
- TROXERUTIN#2337
- 1340-08-5#8309
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 10
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 15
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 293.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 742.676 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.645
- 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
- 80.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 78.8%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 56.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 93.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
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
- 59.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 7085-55-4