Molecule card · MolClass #26508
3711857
3711857: 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
- 3711857Antifungal Pump Inhibitors · compound_name3711857Mitochondrial Fusion · compound_name
- MolClass ID
- 26508
- InChIKey
- NUTIVQJAFDPWHQ-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(nc1n2(C=CS1))N(C)C3(=O)
- Standard InChI
- InChI=1S/C9H8N4O2S/c1-11-6-5(7(14)12(2)9(11)15)13-3-4-16-8(13)10-6/h3-4H,1-2H3
- Stored Murcko scaffold
- n1cnc2nc3sccn3c2c1
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
- 5
- 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
- 86.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.57
- 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 · 3711857
Mitochondrial Fusion
Dataset #19 · 3711857