Molecule card · MolClass #26443
4258542
4258542: 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
- 4258542Antifungal Pump Inhibitors · compound_name4258542Mitochondrial Fusion · compound_name
- MolClass ID
- 26443
- InChIKey
- UIOCWCKDHWUHQQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)nc3c4(nnc2n3(CCCS2))
- Standard InChI
- InChI=1S/C12H10N4S/c1-2-5-9-8(4-1)10-11(13-9)16-6-3-7-17-12(16)15-14-10/h1-2,4-5H,3,6-7H2
- Stored Murcko scaffold
- n1nc2-c(nc3ccccc32)n4c1SCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.964
- 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 · 4258542
Mitochondrial Fusion
Dataset #19 · 4258542