Molecule card · MolClass #156153

CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.OS(O)(=O)=O.OS(O)(=O)=O

CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.OS(O)(=O)=O.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: 156153
InChIKey: LOKMIGZKRZJVNT-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)O.O=S(=O)(O)O.OC1C(OC2OC(=CCC2N)CN)C(N)CC(NCC)C1OC3OCC(O)(C)C(NC)C3O
Standard InChI: InChI=1S/C21H41N5O7.2H2O4S/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;2*1-5(2,3)4/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2*(H2,1,2,3,4)
Stored Murcko scaffold: O1C=CCCC1OC2CCCC(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.

104234256#25099
CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(CN)=CCC2N)C1O.OS(O)(=O)=O#155413

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 20; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 12; CDK 2.12 · 2026-11-02
Rotatable bonds: 8; CDK 2.12 · 2026-11-02
Topological polar surface area: 365.69 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 671.74 g/mol; CDK 2.12 · 2026-11-02
XLogP: -6.343; CDK 2.12 · 2026-11-02

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: 58.6%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 68.3%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.4%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-11-03

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: 41.4%

Recorded 2026-11-03

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: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-11-03

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 94.4%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-11-02

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 24.4%

Recorded 2026-11-02

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-02

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: 28.2%

Recorded 2026-11-02

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: 41.6%

Recorded 2026-11-02

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: 54.5%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.