Molecule card · MolClass #26658
857700
857700: 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
- 857700Antifungal Pump Inhibitors · compound_name857700Mitochondrial Fusion · compound_name
- MolClass ID
- 26658
- InChIKey
- BHOUPMVHNDQKEU-UHFFFAOYSA-N
- Canonical SMILES
- CCSP2(N=C(C(C#N)=C1CCCN12)N3CCOCC3)=S
- Standard InChI
- InChI=1S/C13H19N4OPS2/c1-2-21-19(20)15-13(16-6-8-18-9-7-16)11(10-14)12-4-3-5-17(12)19/h2-9H2,1H3
- Stored Murcko scaffold
- N=1PN2C(=CC1N3CCOCC3)CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.484
- 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 · 857700
Mitochondrial Fusion
Dataset #19 · 857700