Molecule card · MolClass #81097
KM 09453
KM 09453: 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
- KM 09453Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81097
- InChIKey
- XYSUXDHBVJYLBD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCC#Cc1cncc(c1)C(=O)NN
- Standard InChI
- InChI=1S/C14H19N3O/c1-2-3-4-5-6-7-8-12-9-13(11-16-10-12)14(18)17-15/h9-11H,2-6,15H2,1H3,(H,17,18)
- Stored Murcko scaffold
- n1ccccc1
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.
- LOPAC 00167#18
- LOPAC 00617#472
- LOPAC 00553#582
- LOPAC 00395#915
- LOPAC 00226#959
- LOPAC 01280#1186
- Isoniazid#1578
- Betahistine mesylate#1717
- Ethionamide#1721
- Pyridoxine hydrochloride#1774
- Ricinine#1832
- Niacin#1935
- 2921-88-2#2792
- 1122-62-9#2859
- 696-54-8#2957
- 69658-91-9#2976
- 2457-47-8#3159
- 98-92-0#3270
- 5598-15-2#3439
- 141-86-6#3524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.014
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 73.4%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 09453