Molecule card · MolClass #28438
862683
862683: 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
- 862683Antifungal Pump Inhibitors · compound_name862683Mitochondrial Fusion · compound_name
- MolClass ID
- 28438
- InChIKey
- ZFEVRDURTGRLNU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)SC)OCNC(=O)c2cccs2
- Standard InChI
- InChI=1S/C12H13N3O2S2/c1-8-6-10(15-12(14-8)18-2)17-7-13-11(16)9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,13,16)
- Stored Murcko scaffold
- n1cnc(OCN[CH]c2sccc2)cc1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.934
- 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 · 862683
Mitochondrial Fusion
Dataset #19 · 862683