Molecule card · MolClass #25864
856801
856801: 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
- 856801Antifungal Pump Inhibitors · compound_name856801Mitochondrial Fusion · compound_name
- MolClass ID
- 25864
- InChIKey
- QCHDYQYYORDDSL-NTUHNPAUSA-N
- Canonical SMILES
- CN2C(=S)SC([N+]([O-])=Cc1cccs1)C2(C)(C)
- Standard InChI
- InChI=1S/C11H14N2OS3/c1-11(2)9(17-10(15)12(11)3)13(14)7-8-5-4-6-16-8/h4-7,9H,1-3H3/b13-7+
- Stored Murcko scaffold
- [N]1[CH]SC([NH+]=Cc2sccc2)C1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 856801
Mitochondrial Fusion
Dataset #19 · 856801