Molecule card · MolClass #155176
CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 155176
- InChIKey
- MGCCHNLNRBULBU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2C)C(F)(F)F.OCC(O)C(O)C(O)C(O)CNC
- Standard InChI
- InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3
- Stored Murcko scaffold
- n1ccccc1Nc2ccccc2
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.
- LOPAC 01078#774
- Flunixin meglumine#1362
- 1915717#12796
- 22406543#28746
- 22412687#32553
- 24779923#33025
- 50086862#33523
- 17386234#34111
- 17505003#35103
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 175.4 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 491.459 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 0.332
- CDK 2.12 · 2026-11-01
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
- 76.8%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 87.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 86.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
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
- 39.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 69.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.