Molecule card · MolClass #4497
92339-11-2
92339-11-2: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4497
- InChIKey
- NBQNWMBBSKPBAY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N(CC(O)CN(C(C)=O)c1c(c(C(=O)NCC(O)CO)c(c(C(=O)NCC(O)CO)c1I)I)I)c2c(c(C(=O)NCC(O)CO)c(c(C(=O)NCC(O)CO)c2I)I)I
- Standard InChI
- InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
- Stored Murcko scaffold
- [N](c1ccccc1)CCC[N]c2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 21
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 13
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 28
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 339.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1550.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.458
- 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
active
- Model confidence
- 59.6%
- Applicability domain
- In domain
- Scaffold similarity
- 82.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 62.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 58.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
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
- 50.9%
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
- 33.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 92339-11-2
Ames Categorization
Dataset #6 · 92339-11-2