Molecule card · MolClass #26447
3711160
3711160: 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
- 3711160Antifungal Pump Inhibitors · compound_name3711160Mitochondrial Fusion · compound_name
- MolClass ID
- 26447
- InChIKey
- OQJMAILQCVBBBU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC3C(C1)c2c(nc(O)s2)SC3(C)(C)
- Standard InChI
- InChI=1S/C13H19NOS2/c1-7-4-5-9-8(6-7)10-11(14-12(15)16-10)17-13(9,2)3/h7-9H,4-6H2,1-3H3,(H,14,15)
- Stored Murcko scaffold
- n1csc2c1SCC3CCCCC23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.583
- 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 · 3711160
Mitochondrial Fusion
Dataset #19 · 3711160