Molecule card · MolClass #4802
20562-02-1
20562-02-1: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4802
- InChIKey
- ZGVSETXHNHBTRK-UHFFFAOYSA-N
- Canonical SMILES
- CC8CCC9C(C)C3C(CC2C4CC=C1CC(CCC1(C)C4(CCC23(C)))OC7OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5(O))C7(OC6OC(C)C(O)C(O)C6(O)))N9(C8)
- Standard InChI
- InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
- Stored Murcko scaffold
- O1CCCCC1OC2CCOC(OC3CC4=CCC5C(CCC6C7CC8N(CCCC8)C7CC56)C4CC3)C2OC9OCCCC9
Registry normalization: MIGRATED_RAW. 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.
- 20562-02-1#8634
- 14719318#36610
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 16
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 240.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 868.061 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.664
- CDK 2.12 · 2026-08-19
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
- 63.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 82.4%
- Applicability domain
- In domain
- Scaffold similarity
- 91.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
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
- 39.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 20562-02-1