Molecule card · MolClass #29813
17387858
17387858: 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
- 17387858Antifungal Pump Inhibitors · compound_name17387858Mitochondrial Fusion · compound_name
- MolClass ID
- 29813
- InChIKey
- AOFWCRLSCLHNPT-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1N=C(CSC1(=O))c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C10H9ClN2OS2/c1-2-5-13-10(14)15-6-7(12-13)8-3-4-9(11)16-8/h2-4H,1,5-6H2
- Stored Murcko scaffold
- [N]1N=C(c2sccc2)CS[CH]1
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.
- 22414626#42241
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.989
- 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 · 17387858
Mitochondrial Fusion
Dataset #19 · 17387858