Molecule card · MolClass #155773
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)O
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.O=S(=O)(O)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
- 155773
- InChIKey
- NWQISSNHRDDWRM-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(CCC3N)C(NC)C)C(N)CC2N
- Standard InChI
- InChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(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
- 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#155744
- 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
- 16
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 10
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 282.71 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 575.676 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- -4.644
- 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
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.5%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- 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
- 91.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.0%
- 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
- 89.0%
- 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
- 88.0%
- 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
- 82.0%
- 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
- 99.9%
- 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
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 74.9%
- 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
- 86.6%
- 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
- 88.3%
- 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
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 78.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.