Molecule card · MolClass #155744
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O=S(=O)(O)O.O=S(=O)(O)O
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O.O=S(=O)…: 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
- 155744
- InChIKey
- FXKSEJFHKVNEFI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O)C(O)CCN.O=S(=O)(O)O.O=S(=O)(O)O
- Standard InChI
- InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)
- Stored Murcko scaffold
- O1CCCCC1OC2CCCC(OC3OCCCC3)C2
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.
- 58152-03-7#7703
- Amikacin#9173
- Kanamycin#9224
- 104234347#25096
- 103703382#25160
- 103466522#25260
- CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(CN)CCC2N)C1O#152111
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O.OS(O)(=O)=O#155320
- O.O.NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O#155358
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O#155414
- CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O#155773
- CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(C(C)O)C(O)C(O)C2N)C1O.OS(O)(=O)=O.OS(O)(=O)=O#156099
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O.OS(O)(=O)=O#156375
- NCC1CCC(N)C(O1)OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O.OS(O)(=O)=O#156412
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 26
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 17
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 11
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 497.9 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 781.763 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- -10.09
- 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
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
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
- 46.5%
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
- In domain
- Scaffold similarity
- 58.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 72.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 73.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.