Molecule card · MolClass #150721
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)C…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
0 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 150721
- InChIKey
- UBHKIKILUTZABX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)C=4C=CC=CC4)C5=CC(OCCCO)=CC=C5N(C(=O)CC6=CC=C(OC)C=C6)C3CC(=O)OCC
- Standard InChI
- InChI=1S/C42H40N2O11/c1-3-52-37(47)25-34-39(55-42(50)32-23-28-12-7-8-13-35(28)54-41(32)49)38(43-40(48)27-10-5-4-6-11-27)31-24-30(53-21-9-20-45)18-19-33(31)44(34)36(46)22-26-14-16-29(51-2)17-15-26/h4-8,10-19,23-24,34,38-39,45H,3,9,20-22,25H2,1-2H3,(H,43,48)
- Stored Murcko scaffold
- O1[CH]C([CH]OC2CN([CH]Cc3ccccc3)c4ccccc4C2N[CH]c5ccccc5)=Cc6ccccc16
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-09-25
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-09-25
- Rotatable bonds
- 18
- CDK 2.12 · 2026-09-25
- Topological polar surface area
- 167 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 748.775 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 5.21
- CDK 2.12 · 2026-09-25
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
active
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 91.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 61.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
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
- 39.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.