Molecule card · MolClass #150632
CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1
CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)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
- 150632
- InChIKey
- FMMFMKHCXSAJIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=C(C=C5)C)CC6=CC=CC=7C=CC=CC76)C
- Standard InChI
- InChI=1S/C48H46N2O6/c1-4-11-44(56-33(3)52)47-46(49(48(54)37-21-18-32(2)19-22-37)31-39-16-9-15-36-13-7-8-17-41(36)39)42-30-40(55-27-10-26-51)24-25-43(42)50(47)45(53)29-34-20-23-35-12-5-6-14-38(35)28-34/h4-9,12-25,28,30,44,46-47,51H,1,10-11,26-27,29,31H2,2-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N(Cc2cccc3ccccc32)C4c5ccccc5N([CH]Cc6ccc7ccccc7c6)C4
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
- 7
- CDK 2.12 · 2026-09-24
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-09-24
- Rotatable bonds
- 17
- CDK 2.12 · 2026-09-24
- Topological polar surface area
- 96.38 Ų
- CDK 2.12 · 2026-09-24
- Molecular weight
- 746.89 g/mol
- CDK 2.12 · 2026-09-24
- XLogP
- 9.429
- CDK 2.12 · 2026-09-24
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
- 55.8%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 53.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
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
- 48.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.