Molecule card · MolClass #28512
17512011
17512011: 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
- 17512011Antifungal Pump Inhibitors · compound_name17512011Mitochondrial Fusion · compound_name
- MolClass ID
- 28512
- InChIKey
- DDEDHFJPXRGLCT-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)Nc1nc(cs1)C2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C12H12N4O2S/c13-11(14)16-12-15-7(6-19-12)10-5-17-8-3-1-2-4-9(8)18-10/h1-4,6,10H,5H2,(H4,13,14,15,16)
- Stored Murcko scaffold
- n1cscc1C2Oc3ccccc3OC2
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.
- 1309580#15096
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.444
- 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 · 17512011
Mitochondrial Fusion
Dataset #19 · 17512011