Molecule card · MolClass #30060
3712035
3712035: 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
- 3712035Antifungal Pump Inhibitors · compound_name3712035Mitochondrial Fusion · compound_name
- MolClass ID
- 30060
- InChIKey
- WZROGWPMNGVFSG-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN=C(N(N)C1(=O))SCc2nnc(o2)c3ccccc3
- Standard InChI
- InChI=1S/C13H12N6O2S/c1-8-12(20)19(14)13(18-15-8)22-7-10-16-17-11(21-10)9-5-3-2-4-6-9/h2-6H,7,14H2,1H3
- Stored Murcko scaffold
- n1nc(ncc1)SCc2nnc(o2)-c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 3712035
Mitochondrial Fusion
Dataset #19 · 3712035