Molecule card · MolClass #29262
17512450
17512450: 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
- 17512450Antifungal Pump Inhibitors · compound_name17512450Mitochondrial Fusion · compound_name
- MolClass ID
- 29262
- InChIKey
- SIGJNZNVFFSVRA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c3ccccc3(nc1c2(CC(C(Cl)Cl)S1))
- Standard InChI
- InChI=1S/C13H11Cl2NS/c1-7-8-4-2-3-5-10(8)16-13-9(7)6-11(17-13)12(14)15/h2-5,11-12H,6H2,1H3
- Stored Murcko scaffold
- n1c2SCCc2cc3ccccc13
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.
- 4252223#33446
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.231
- 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 · 17512450
Mitochondrial Fusion
Dataset #19 · 17512450