Molecule card · MolClass #41254
17505388
17505388: 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
- 17505388Mitochondrial Fusion · compound_name
- MolClass ID
- 41254
- InChIKey
- UNHZXYIKSKDVBB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1c(O)nc(nc1(O))SCc2ccccc2(C#N)
- Standard InChI
- InChI=1S/C14H12N4O3S/c1-8(19)16-11-12(20)17-14(18-13(11)21)22-7-10-5-3-2-4-9(10)6-15/h2-5H,7H2,1H3,(H,16,19)(H2,17,18,20,21)
- Stored Murcko scaffold
- n1cccnc1SCc2ccccc2
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.
- 1985650#16348
- 1909601#17811
- 17411236#30002
- 4257046#40768
- 7975378#47624
- 17410955#51031
- CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1#154504
- COC(=O)c1ccccc1CSc1nccc(n1)C(F)(F)F#154508
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.484
- 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.
Mitochondrial Fusion
Dataset #19 · 17505388