Molecule card · MolClass #151768
CC(C)(C)c1ccc(O)c(C(=NO)c2ccccc2)c1
CC(C)(C)c1ccc(O)c(C(=NO)c2ccccc2)c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 151768
- InChIKey
- AKLGESQYXMFHBK-UHFFFAOYSA-N
- Canonical SMILES
- ON=C(C=1C=CC=CC1)C2=CC(=CC=C2O)C(C)(C)C
- Standard InChI
- InChI=1S/C17H19NO2/c1-17(2,3)13-9-10-15(19)14(11-13)16(18-20)12-7-5-4-6-8-12/h4-11,19-20H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
Registry normalization: IMPORTED_CDK_2_12. 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 00410#434
- LOPAC 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- NOCAS_M512#7294
- 134308-13-7#8588
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 269.339 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 5.23
- CDK 2.12 · 2026-10-29
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
active
- Model confidence
- 60.1%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 80.6%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 57.8%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 84.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.5%
- Applicability domain
- In domain
- Scaffold similarity
- 89.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 50.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.