Molecule card · MolClass #31361
861275
861275: 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
- 861275Antifungal Pump Inhibitors · compound_name861275Mitochondrial Fusion · compound_name
- MolClass ID
- 31361
- InChIKey
- LINZPVVMSSWBDE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)SC)OCC(=O)n2nc(C)cc2(C)
- Standard InChI
- InChI=1S/C13H16N4O2S/c1-8-6-11(15-13(14-8)20-4)19-7-12(18)17-10(3)5-9(2)16-17/h5-6H,7H2,1-4H3
- Stored Murcko scaffold
- n1cnc(OC[CH]n2nccc2)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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.756
- 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 · 861275
Mitochondrial Fusion
Dataset #19 · 861275