Molecule card · MolClass #81381
SPB 01661
SPB 01661: 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 01661Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81381
- InChIKey
- RVHMCOFYKSIFJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(C)c(C(=O)ON=C(N)c1ccc(cc1)C(C)(C)C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H21N5O4/c1-10-13(22(24)25)14(21(5)19-10)16(23)26-20-15(18)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3,(H2,18,20)
- Stored Murcko scaffold
- N(O[CH]c1ccn[nH]1)=Cc2ccccc2
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 07700#54736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 53.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.7%
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
- 24.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
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
- 21.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.4%
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
- 25.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 01661