Molecule card · MolClass #80745
SP 01104
SP 01104: 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
- SP 01104Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80745
- InChIKey
- XMVKDUHRPDBAJP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c1C(=O)NN=Cc1c(c2ccccc2)n3c4ccc(cc4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H14N4O3/c1-12-17-16(11-20-21-19(17)24)18(13-5-3-2-4-6-13)22(12)14-7-9-15(10-8-14)23(25)26/h2-11H,1H3,(H,21,24)
- Stored Murcko scaffold
- N1=Cc2c([CH]N1)cn(-c3ccccc3)c2-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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.122
- 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
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.4%
- 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
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SP 01104