Molecule card · MolClass #25592
3717020
3717020: 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
- 3717020Antifungal Pump Inhibitors · compound_name3717020Mitochondrial Fusion · compound_name
- MolClass ID
- 25592
- InChIKey
- XYBLKMSYPQSKEB-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN=C(N(N)C1(=O))SCc2cn3ccsc3(n2)
- Standard InChI
- InChI=1S/C10H10N6OS2/c1-6-8(17)16(11)10(14-13-6)19-5-7-4-15-2-3-18-9(15)12-7/h2-4H,5,11H2,1H3
- Stored Murcko scaffold
- n1nc(ncc1)SCc2nc3sccn3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.111
- 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 · 3717020
Mitochondrial Fusion
Dataset #19 · 3717020