Molecule card · MolClass #26373
848150
848150: 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
- 848150Antifungal Pump Inhibitors · compound_name848150Mitochondrial Fusion · compound_name
- MolClass ID
- 26373
- InChIKey
- KSXPXGDRQOSWRK-UHFFFAOYSA-N
- Canonical SMILES
- NC1=NC(=N)N2NC(=CSC2(=N1))c3ccc(F)cc3
- Standard InChI
- InChI=1S/C11H9FN6S/c12-7-3-1-6(2-4-7)8-5-19-11-16-9(13)15-10(14)18(11)17-8/h1-5,17H,(H3,13,14,15)
- Stored Murcko scaffold
- N1=CN=C2SC=C(NN2[CH]1)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.447
- 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 · 848150
Mitochondrial Fusion
Dataset #19 · 848150