Molecule card · MolClass #50829
17431439
17431439: 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
- 17431439Mitochondrial Fusion · compound_name
- MolClass ID
- 50829
- InChIKey
- BKSXTLAKKAGZAN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc4cc5c(N)c(C(=O)N2CCCc1ccccc12)sc5(nc34)
- Standard InChI
- InChI=1S/C22H19N3OS/c1-13-6-4-8-15-12-16-18(23)20(27-21(16)24-19(13)15)22(26)25-11-5-9-14-7-2-3-10-17(14)25/h2-4,6-8,10,12H,5,9,11,23H2,1H3
- Stored Murcko scaffold
- n1c2sc(cc2cc3ccccc13)[CH]N4c5ccccc5CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.094
- 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 · 17431439