Molecule card · MolClass #150768
CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1O
CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1O: 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
- 150768
- InChIKey
- RPFYHXJJNNIMLF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN=C(C=1C=CC=CC1O)C)C2=CC=C(C=C2)C(C)(C)C
- Standard InChI
- InChI=1S/C19H22N2O2/c1-13(16-7-5-6-8-17(16)22)20-21-18(23)14-9-11-15(12-10-14)19(2,3)4/h5-12,22H,1-4H3,(H,21,23)
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-28
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-28
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-28
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-10-28
- Molecular weight
- 310.391 g/mol
- CDK 2.12 · 2026-10-28
- XLogP
- 5.586
- CDK 2.12 · 2026-10-28
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
non-active
- Model confidence
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 54.6%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.5%
- Applicability domain
- In domain
- Scaffold similarity
- 72.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 57.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 59.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.