Molecule card · MolClass #150712
CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)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
- 150712
- InChIKey
- WMVNHXCMHVVZAG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC)CC1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C(NC(=O)C=5C=CC=6C=CC=CC6C5)C1OC(=O)CC7=CC=C8OCOC8=C7
- Standard InChI
- InChI=1S/C46H41N3O10/c1-2-55-41(51)26-38-44(59-42(52)23-28-12-19-39-40(22-28)58-27-57-39)43(48-45(53)32-14-13-29-8-3-4-10-31(29)24-32)34-25-33(56-21-7-20-50)16-18-37(34)49(38)46(54)36-17-15-30-9-5-6-11-35(30)47-36/h3-6,8-19,22,24-25,38,43-44,50H,2,7,20-21,23,26-27H2,1H3,(H,48,53)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]c5ccc6ccccc6c5)C(O[CH]Cc7ccc8OCOc8c7)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
- 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
- 162.82 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 795.834 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 6.572
- 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
inactive
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
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
- 28.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.