Molecule card · MolClass #44250
17514444
17514444: 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
- 17514444Mitochondrial Fusion · compound_name
- MolClass ID
- 44250
- InChIKey
- LYZMCUXOPUWSLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCc2ccncc2)
- Standard InChI
- InChI=1S/C20H24N4O5S/c1-15-3-5-17(6-4-15)30(27,28)24-11-2-12-29-18(24)14-23-20(26)19(25)22-13-16-7-9-21-10-8-16/h3-10,18H,2,11-14H2,1H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- n1ccc(cc1)CN[CH][CH]NCC2OCCCN2Sc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.819
- 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 · 17514444