Molecule card · MolClass #37397
3714422
3714422: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714422Mitochondrial Fusion · compound_name
- MolClass ID
- 37397
- InChIKey
- JPYWWAYEZKAZKM-UHFFFAOYSA-N
- Canonical SMILES
- COP2(c3c(C)nn(CCC#N)c3(N=C(c1ccc(F)cc1)N2(C)))=S
- Standard InChI
- InChI=1S/C16H17FN5OPS/c1-11-14-16(22(20-11)10-4-9-18)19-15(21(2)24(14,25)23-3)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3
- Stored Murcko scaffold
- n1cc2PNC(=Nc2[nH]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.
- 3715226#27826
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
- 377.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.434
- 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.
Mitochondrial Fusion
Dataset #19 · 3714422