Molecule card · MolClass #150728
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C…: 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
- 150728
- InChIKey
- LINVUJCXGYXHDN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)CC4=CC=C(OC)C=C4)C5=CC(OCCCO)=CC=C5N(C(=O)C=6N=C7C=CC=CC7=CC6)C3CC(=O)OCC
- Standard InChI
- InChI=1S/C45H41N3O11/c1-3-56-40(51)26-37-42(59-45(54)33-24-29-10-5-7-12-38(29)58-44(33)53)41(47-39(50)23-27-13-16-30(55-2)17-14-27)32-25-31(57-22-8-21-49)18-20-36(32)48(37)43(52)35-19-15-28-9-4-6-11-34(28)46-35/h4-7,9-20,24-25,37,41-42,49H,3,8,21-23,26H2,1-2H3,(H,47,50)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]Cc5ccccc5)C(O[CH]C=6[CH]Oc7ccccc7C6)C3
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
- 11
- 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
- 179.89 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 799.822 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 5.402
- 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
- 44.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 91.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
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
- 36.5%
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
- 28.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.