Molecule card · MolClass #153624
Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21
Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21: 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
- 153624
- InChIKey
- YQVFCYCTITZLSX-UHFFFAOYSA-N
- Canonical SMILES
- Cl.O=C1NC=2C=CC=C(OCC(O)CNC(C)(C)C)C2N1
- Standard InChI
- InChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H
- Stored Murcko scaffold
- c1ccc2N[CH]Nc2c1
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 00106#325
- 5374244#9885
- 24822740#26724
- 22414761#38860
- 24808204#38896
- CC(C)(C)C(=O)CN1C(=N)N(CC=C)c2ccccc12#151156
- CCCCN1C(=N)N(CCO)c2ccccc12#151157
- OCCN1C(=N)N(CC=C)c2ccccc12#151158
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 82.62 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 315.796 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.129
- CDK 2.12 · 2026-10-31
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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 52.8%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 90.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 88.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
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
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.