Molecule card · MolClass #1097
LOPAC 01262
LOPAC 01262: 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
- Imported compound names
- TriamcinoloneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 1097
- InChIKey
- GFNANZIMVAIWHM-UHFFFAOYSA-N
- Canonical SMILES
- [H]C34(CC(O)C(O)(C(=O)CO)C4(C)(CC(O)C2(F)(C3([H])(CCC1=CC(=O)C=CC12(C)))))
- Standard InChI
- InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3
- 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
- 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
- CLOBETASOL PROPIONATE#2225
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.669
- 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
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 91.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 58.8%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- 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
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 88.3%
- 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
- 84.0%
- 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
- 85.9%
- 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
- 71.9%
- 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
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1137