Molecule card · MolClass #27137
3716968
3716968: 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
- 3716968Antifungal Pump Inhibitors · compound_name3716968Mitochondrial Fusion · compound_name
- MolClass ID
- 27137
- InChIKey
- WILYTSZUQRYOIG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(CCC#N)c2N=C(OP(c12)(N3CCCC3)=S)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C18H19FN5OPS/c1-13-16-17(24(22-13)12-4-9-20)21-18(14-5-7-15(19)8-6-14)25-26(16,27)23-10-2-3-11-23/h5-8H,2-4,10-12H2,1H3
- Stored Murcko scaffold
- n1cc2c(N=C(OP2N3CCCC3)c4ccccc4)[nH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.569
- 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 · 3716968
Mitochondrial Fusion
Dataset #19 · 3716968