Molecule card · MolClass #155316

NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O.OS(O)(=O)=O.OS(O)(=O)=O

NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O.OS(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 models

Structure and identifiers

MolClass ID: 155316
InChIKey: JBEJXNWZBGTDKN-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(OC3OC(CO)C(O)C3O)C1O)C(O)CCN.O=S(=O)(O)O.O=S(=O)(O)O
Standard InChI: InChI=1S/C21H41N5O12.2H2O4S/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21;2*1-5(2,3)4/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34);2*(H2,1,2,3,4)
Stored Murcko scaffold: O1CCCCC1OC2CCCCC2OC3OCCC3

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.

3616815#12111
NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.OS(O)(=O)=O#155202

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 25; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 16; CDK 2.12 · 2026-11-01
Rotatable bonds: 11; CDK 2.12 · 2026-11-01
Topological polar surface area: 477.67 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 751.737 g/mol; CDK 2.12 · 2026-11-01
XLogP: -9.418; 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: 60.2%
Applicability domain: In domain
Scaffold similarity: 68.4%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 66.7%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 86.1%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 57.5%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 84.0%
Applicability domain: In domain
Scaffold similarity: 67.4%

Recorded 2026-11-02

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: 77.6%

Recorded 2026-11-02

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: 49.9%

Recorded 2026-11-02

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: 52.8%

Recorded 2026-11-02

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: 53.3%

Recorded 2026-11-02

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: 25.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 18.3%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 78.1%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-11-01

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: 26.5%

Recorded 2026-11-01

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: 80.4%

Recorded 2026-11-01

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: 27.6%

Recorded 2026-11-01

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 2026-11-01

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 77.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.