Molecule card · MolClass #80757
SPB 00970
SPB 00970: 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
- SPB 00970Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80757
- InChIKey
- MZNCDCKMCIGMHT-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NO)c3ccc(Oc1ccc(cc1)C2SCCS2)c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O4S2/c17-15(18-20)11-3-6-14(13(9-11)19(21)22)23-12-4-1-10(2-5-12)16-24-7-8-25-16/h1-6,9,16,20H,7-8H2,(H2,17,18)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)C3SCCS3
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.
- SPB 00900#60228
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.784
- 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
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 51.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 88.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.9%
- 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
- 38.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
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
- 35.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 00970