Molecule card · MolClass #27539
17507782
17507782: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17507782Antifungal Pump Inhibitors · compound_name17507782Mitochondrial Fusion · compound_name
- MolClass ID
- 27539
- InChIKey
- PXRBFKIRMBCEIL-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2=NN1C(O)=CC(=O)N=C1S2
- Standard InChI
- InChI=1S/C8H9N3O2S/c1-2-3-6-10-11-7(13)4-5(12)9-8(11)14-6/h4,13H,2-3H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2N=CSC12
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.
- 17510044#36863
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.595
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17507782
Mitochondrial Fusion
Dataset #19 · 17507782