Molecule card · MolClass #150676
CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1
CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N…: 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
- 150676
- InChIKey
- VAWAIBJRVVXCQX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1C(NC(=O)C=2C=CC=3C=CC=CC3C2)C4=CC(OCCCO)=CC=C4N(C(=O)C=5N=C6C=CC=CC6=CC5)C1CC(=O)OCC)C=7C=CC(=CC7)C=8C=CC=CC8
- Standard InChI
- InChI=1S/C50H43N3O8/c1-2-59-45(55)31-44-47(61-50(58)36-20-17-34(18-21-36)32-11-4-3-5-12-32)46(52-48(56)38-22-19-33-13-6-7-15-37(33)29-38)40-30-39(60-28-10-27-54)24-26-43(40)53(44)49(57)42-25-23-35-14-8-9-16-41(35)51-42/h3-9,11-26,29-30,44,46-47,54H,2,10,27-28,31H2,1H3,(H,52,56)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]c5ccc6ccccc6c5)C(O[CH]c7ccc(cc7)-c8ccccc8)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
- 144.36 Ų
- CDK 2.12 · 2026-09-25
- Molecular weight
- 813.894 g/mol
- CDK 2.12 · 2026-09-25
- XLogP
- 9.211
- 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
- 47.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 91.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 61.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
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
- 34.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.