Molecule card · MolClass #28568
4263643
4263643: 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
- 4263643Antifungal Pump Inhibitors · compound_name4263643Mitochondrial Fusion · compound_name
- MolClass ID
- 28568
- InChIKey
- DIIMYQKHHIANFX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cn1c(nnc1s2)c3cccnc3
- Standard InChI
- InChI=1S/C10H8N4S/c1-7-6-14-9(12-13-10(14)15-7)8-3-2-4-11-5-8/h2-6H,1H3
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n3ccsc13
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.628
- 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 · 4263643
Mitochondrial Fusion
Dataset #19 · 4263643