Molecule card · MolClass #2555
66734-13-2
66734-13-2: 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
- 2555
- InChIKey
- DJHCCTTVDRAMEH-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)OCC(=O)C3(OC(=O)CC)(C(C)CC2C4C(CC1=CC(=O)C=CC1(C)C4(C(O)CC23(C)))Cl)
- Standard InChI
- InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
- Stored Murcko scaffold
- [CH]1C=CC2C(=C1)CCC3C2CCC4CCCC43
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.
- LOPAC 00703#129
- LOPAC 00728#172
- LOPAC 01262#1097
- Clobetasol propionate#1293
- Dexamethasone acetate#1377
- Fluorometholone#1426
- Flumethasone#1427
- Prednisolone#1495
- Triamcinolone#1510
- Methylprednisolone, 6-alpha#1596
- Betamethasone#1641
- Beclomethasone dipropionate#1799
- Alclometasone dipropionate#1858
- Clocortolone pivalate#1874
- Diflorasone Diacetate#1878
- Isoflupredone acetate#1891
- Fluticasone propionate#1973
- Prednicarbate#2014
- Rimexolone#2024
- DEXAMETHASONE ACETATE#2148
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 521.043 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.734
- 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
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.5%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 88.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.9%
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
- 92.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 66734-13-2