Molecule card · MolClass #60868
CD 02506
CD 02506: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CD 02506Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 60868
- InChIKey
- GAQHIVHFFHJUMD-UHFFFAOYSA-N
- Canonical SMILES
- C1=CC3CC1CC3(NC(NNC(Nc2ccc(c(c2)Cl)Br)=S)=S)
- Standard InChI
- InChI=1S/C15H16BrClN4S2/c16-11-4-3-10(7-12(11)17)18-14(22)20-21-15(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13H,5-6H2,(H2,18,20,22)(H2,19,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NN[CH]NC2CC3C=CC2C3
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.804 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.816
- 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
- 50.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 52.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 02506