Molecule card · MolClass #450
LOPAC 00900
LOPAC 00900: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- beta-EstradiolCompound induced Neuronal Stem Cell Differentiation · compound_nameestradiolCaco2 Penetration · compound_name
- MolClass ID
- 450
- InChIKey
- VOXZDWNPVJITMN-UHFFFAOYSA-N
- Canonical SMILES
- [H]C23(CCC4(C)(C(O)CCC4([H])(C3([H])(CCc1cc(O)ccc12))))
- Standard InChI
- InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(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 01056#671
- Estradiol-17 beta#1411
- Ethynylestradiol 3-methyl ether#1781
- Estriol#1927
- ESTRADIOL VALERATE#2069
- ESTRADIOL METHYL ETHER#2275
- 72-33-3#4989
- 57-63-6#5821
- 100772-18-7#6964
- 50-27-1#7196
- 50-27-1#8921
- 50-28-2#8922
- 57-63-6#8937
- 24867508#9388
- 907417#11980
- 1588046#15689
- 1033761#16484
- HMDB00380#23983
- 103589705#25197
- 103558416#25219
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.232
- 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
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 88.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.3%
- Applicability domain
- In domain
- Scaffold similarity
- 82.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 94.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 89.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 86.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.6%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 465
Caco2 Penetration
Dataset #2 · estradiol
Toxicity Benchmark
Dataset #5 · 50-28-2