Molecule card · MolClass #150730
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1…: 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
- 150730
- InChIKey
- DMEVEKMIJZMCNR-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)C=4C=CC=5C=CC=CC5C4)C6=CC(OCCCO)=CC=C6N(C(=O)C=7N=C8C=CC=CC8=CC7)C3CC(=O)OCC
- Standard InChI
- InChI=1S/C47H39N3O10/c1-2-57-41(52)27-39-43(60-47(56)35-25-31-13-6-8-15-40(31)59-46(35)55)42(49-44(53)32-17-16-28-10-3-4-12-30(28)24-32)34-26-33(58-23-9-22-51)19-21-38(34)50(39)45(54)37-20-18-29-11-5-7-14-36(29)48-37/h3-8,10-21,24-26,39,42-43,51H,2,9,22-23,27H2,1H3,(H,49,53)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]c5ccc6ccccc6c5)C(O[CH]C=7[CH]Oc8ccccc8C7)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
- 16
- CDK 2.12 · 2026-09-25
- Topological polar surface area
- 170.66 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 805.828 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 6.941
- 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
- 93.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
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
- 36.6%
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
- 28.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.