Molecule card · MolClass #11839
2430
2430: 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
- 11839
- InChIKey
- FCFNRCROJUBPLU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1(=O))C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
- Standard InChI
- InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)
- Stored Murcko scaffold
- O1[CH]CN[CH]CO[CH]CN[CH]CO[CH]CN[CH]CO[CH]CN[CH]CO[CH]CN[CH]CO[CH]CN[CH]C1
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
- 24
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 332.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1111.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.031
- 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
- 60.2%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 69.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 70.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
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
- 28.0%
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
- 22.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
BetaCell Transdifferentiation
Dataset #11 · 2430