Molecule card · MolClass #38934
17517052
17517052: 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
- 17517052Mitochondrial Fusion · compound_name
- MolClass ID
- 38934
- InChIKey
- KKQLAXCQMTYGCM-UHFFFAOYSA-O
- Canonical SMILES
- CCOc1ccc4c(c1)sc(N)[n+]4(Cc3cccc2cccnc23)
- Standard InChI
- InChI=1S/C19H17N3OS/c1-2-23-15-8-9-16-17(11-15)24-19(20)22(16)12-14-6-3-5-13-7-4-10-21-18(13)14/h3-11,20H,2,12H2,1H3/p+1
- Stored Murcko scaffold
- n1cccc2cccc(c12)C[n+]3csc4ccccc43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.877
- 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 · 17517052