Molecule card · MolClass #50828
17432547
17432547: 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
- 17432547Mitochondrial Fusion · compound_name
- MolClass ID
- 50828
- InChIKey
- KUEYDUWQMUQEIY-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1ccc(cc1)c3cc(C(=O)NC2=NCCS2)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C22H21N3OS/c1-2-5-15-8-10-16(11-9-15)20-14-18(17-6-3-4-7-19(17)24-20)21(26)25-22-23-12-13-27-22/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,23,25,26)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NC3=NCCS3)cc1-c4ccccc4
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.
- 22416368#49859
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
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.348
- 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 · 17432547