Molecule card · MolClass #43150
17514420
17514420: 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
- 17514420Mitochondrial Fusion · compound_name
- MolClass ID
- 43150
- InChIKey
- KZWGSXVZUGXAOF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccncc1)C(=O)NCC2OCCCN2S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C19H22N4O5S/c24-18(21-13-15-7-9-20-10-8-15)19(25)22-14-17-23(11-4-12-28-17)29(26,27)16-5-2-1-3-6-16/h1-3,5-10,17H,4,11-14H2,(H,21,24)(H,22,25)
- 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
- 418.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.382
- 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 · 17514420