Molecule card · MolClass #51031
17410955
17410955: 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
- 17410955Mitochondrial Fusion · compound_name
- MolClass ID
- 51031
- InChIKey
- ADANYFWPHVSRKE-UHFFFAOYSA-N
- Canonical SMILES
- CNc1cc(CSC)nc(n1)SCc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C14H15Cl2N3S2/c1-17-13-6-11(8-20-2)18-14(19-13)21-7-9-3-4-10(15)5-12(9)16/h3-6H,7-8H2,1-2H3,(H,17,18,19)
- 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
- 17505388#41254
- 7975378#47624
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 17410955