Molecule card · MolClass #155103
CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O
CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O: 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
- 155103
- InChIKey
- XZNUGFQTQHRASN-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(OC2OC3CC(N)C(OC3C(O)C2NC)OC4C(O)C(O)C(N)CC4N)C(O)C(O)C1N
- Standard InChI
- InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3
- Stored Murcko scaffold
- O1CCCCC1OC2OC3CCC(OC4CCCCC4)OC3CC2
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
- 16
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 11
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 283.64 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 539.578 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- -4.994
- 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
- 67.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.6%
- Applicability domain
- In domain
- Scaffold similarity
- 76.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.1%
- Applicability domain
- In domain
- Scaffold similarity
- 73.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
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
- 54.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 93.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 54.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.0%
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
- 71.8%
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
- 26.8%
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
- 55.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 54.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.