Molecule card · MolClass #26193
856620
856620: 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
- 856620Antifungal Pump Inhibitors · compound_name856620Mitochondrial Fusion · compound_name
- MolClass ID
- 26193
- InChIKey
- CJMDGTJHBINVHO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N2C1=CS(=O)(=O)CC1SC2=S
- Standard InChI
- InChI=1S/C8H11NO2S3/c1-5(2)9-6-3-14(10,11)4-7(6)13-8(9)12/h3,5,7H,4H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]SC2C1=CSC2
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.394
- 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 · 856620
Mitochondrial Fusion
Dataset #19 · 856620