Molecule card · MolClass #150719
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)cc…: 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
- 150719
- InChIKey
- QYNIRVVYLISLOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)C=4C=CC(=CC4)C=5C=CC=CC5)C6=CC(OCCCO)=CC=C6N(C(=O)C=7C=CC=CC7)C3CC(=O)OCC
- Standard InChI
- InChI=1S/C46H40N2O10/c1-2-55-40(50)28-38-42(58-46(54)36-26-33-16-9-10-17-39(33)57-45(36)53)41(47-43(51)31-20-18-30(19-21-31)29-12-5-3-6-13-29)35-27-34(56-25-11-24-49)22-23-37(35)48(38)44(52)32-14-7-4-8-15-32/h3-10,12-23,26-27,38,41-42,49H,2,11,24-25,28H2,1H3,(H,47,51)
- Stored Murcko scaffold
- O1[CH]C([CH]OC2CN([CH]c3ccccc3)c4ccccc4C2N[CH]c5ccc(cc5)-c6ccccc6)=Cc7ccccc17
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
- 17
- CDK 2.12 · 2026-09-25
- Topological polar surface area
- 157.77 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 780.819 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 7.423
- 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
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
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
- 40.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.