Molecule card · MolClass #13405
1513739
1513739: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13405
- InChIKey
- WCTALFYHKJKOIU-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c2c(N)c1c(cc(nc1s2)C3CC3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C17H14ClN3OS/c18-10-5-3-8(4-6-10)11-7-12(9-1-2-9)21-17-13(11)14(19)15(23-17)16(20)22/h3-7,9H,1-2,19H2,(H2,20,22)
- Stored Murcko scaffold
- n1c2sccc2c(cc1C3CC3)-c4ccccc4
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.
- 17433192#50789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- 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
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1513739