Molecule card · MolClass #156437

CC1CCC2(NC1)OC1C3CCC4CC(CCC4(C)C3CCC1(C)C2C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O

CC1CCC2(NC1)OC1C3CCC4CC(CCC4(C)C3CCC1(C)C2C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(…: molecular structure, identifiers, source datasets and 14 saved model results in MolClass.

0 source records · 14 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 156437
InChIKey: FSQXVCNWJMITHZ-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(OC2C(O)C(O)COC2OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C8OC9(NCC(C)CC9)C(C)C8(C)CCC76)C5)OC4CO)C(O)C(O)C1O
Standard InChI: InChI=1S/C47H79NO21/c1-19-7-12-47(48-14-19)20(2)45(3)11-9-24-23(40(45)69-47)6-5-21-13-22(8-10-46(21,24)4)62-41-35(59)33(57)37(28(17-51)65-41)66-43-36(60)38(31(55)27(16-50)64-43)67-44-39(29(53)25(52)18-61-44)68-42-34(58)32(56)30(54)26(15-49)63-42/h19-44,48-60H,5-18H2,1-4H3
Stored Murcko scaffold: O1CCCCC1OC2CCCOC2OC3CCOC(OC4COC(OC5CCC6C(CCC7C8OC9(NCCCC9)CC8CCC76)C5)CC4)C3

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: 22; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 13; CDK 2.12 · 2026-11-02
Rotatable bonds: 11; CDK 2.12 · 2026-11-02
Topological polar surface area: 337.86 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 994.126 g/mol; CDK 2.12 · 2026-11-02
XLogP: -0.891; 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: 85.0%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 79.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 95.1%
Applicability domain: In domain
Scaffold similarity: 60.6%

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: 54.9%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.7%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 82.8%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.2%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

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: 88.5%
Applicability domain: In domain
Scaffold similarity: 59.6%

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: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.4%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.