Molecule card · MolClass #50285
17517181
17517181: 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
- 17517181Mitochondrial Fusion · compound_name
- MolClass ID
- 50285
- InChIKey
- LAHQFIBTFCVLNH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)Nc4nnc(SCc2cn3cccc(C)c3(n2))s4
- Standard InChI
- InChI=1S/C20H21N5S2/c1-13(2)15-6-8-16(9-7-15)22-19-23-24-20(27-19)26-12-17-11-25-10-4-5-14(3)18(25)21-17/h4-11,13H,12H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- n1nc(sc1SCc2nc3ccccn3c2)Nc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 108.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.711
- 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 · 17517181