Molecule card · MolClass #154993
Clc1cccc(C(=O)Nc2cccnc2)c1Cl
Clc1cccc(C(=O)Nc2cccnc2)c1Cl: 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
- 154993
- InChIKey
- KANCFDSDRCOWMN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC=1C=NC=CC1)C=2C=CC=C(Cl)C2Cl
- Standard InChI
- InChI=1S/C12H8Cl2N2O/c13-10-5-1-4-9(11(10)14)12(17)16-8-3-2-6-15-7-8/h1-7H,(H,16,17)
- Stored Murcko scaffold
- n1cccc(c1)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.
- 0782-6811#24885
- 24826743#43370
- 24817953#45168
- 17517074#45438
- 24818426#45449
- 22410064#45499
- 22408444#48846
- CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(n1)N(CC)CC#154910
- COc1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cn1#154994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 267.111 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 2.985
- CDK 2.12 · 2026-11-01
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
- 98.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 53.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 70.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
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
- 49.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 74.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
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
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.