Molecule card · MolClass #16977
1953803
1953803: 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
- 16977
- InChIKey
- VRVJCYXJYKDOLE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSCc1c(cccc1Cl)Cl)NNC(NC3CC2C=CC3(C2))=S
- Standard InChI
- InChI=1S/C17H19Cl2N3OS2/c18-13-2-1-3-14(19)12(13)8-25-9-16(23)21-22-17(24)20-15-7-10-4-5-11(15)6-10/h1-5,10-11,15H,6-9H2,(H,21,23)(H2,20,22,24)
- Stored Murcko scaffold
- S(C[CH]NN[CH]NC1CC2C=CC1C2)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.329
- 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
active
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 61.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1953803