Molecule card · MolClass #40768
4257046
4257046: 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
- 4257046Mitochondrial Fusion · compound_name
- MolClass ID
- 40768
- InChIKey
- ZCPAOXLSGRUSAQ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2ccccc2(CSc1nc(O)cc(O)n1)
- Standard InChI
- InChI=1S/C12H9N3O2S/c13-6-8-3-1-2-4-9(8)7-18-12-14-10(16)5-11(17)15-12/h1-5H,7H2,(H2,14,15,16,17)
- 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
- 17505388#41254
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.372
- 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 · 4257046