Molecule card · MolClass #80331
BTB 06428
BTB 06428: 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
- BTB 06428Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80331
- InChIKey
- FRTOEASNXKEWDT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(ccc1[N+](=O)[O-])Sc2ccccc2
- Standard InChI
- InChI=1S/C12H9NO3S/c14-12-8-10(6-7-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,14H
- Stored Murcko scaffold
- S(c1ccccc1)c2ccccc2
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.
- Dapsone#1372
- 77-46-3#2682
- 1135-14-4#2695
- 80-07-9#2704
- 21229-99-2#2795
- 844-26-8#2937
- 97-18-7#3017
- 116505-02-3#3221
- 96-69-5#4351
- 130040-14-1#4845
- 54818-87-0#5294
- 139-65-1#5434
- 565-20-8#5630
- 116-29-0#5691
- 83504-80-7#6087
- 97-24-5#6125
- 80-09-1#6430
- 4568-36-9#7097
- 101-59-7#8142
- 952-97-6#8313
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 88.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.561
- 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
- In domain
- Scaffold similarity
- 60.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 06428