Molecule card · MolClass #44913
17515882
17515882: 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
- 17515882Mitochondrial Fusion · compound_name
- MolClass ID
- 44913
- InChIKey
- QCSGCIAYCIGVAH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccnc1)C(=O)NCC2OCCN2S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H19ClN4O5S/c19-14-3-5-15(6-4-14)29(26,27)23-8-9-28-16(23)12-22-18(25)17(24)21-11-13-2-1-7-20-10-13/h1-7,10,16H,8-9,11-12H2,(H,21,24)(H,22,25)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH][CH]NCC2OCCN2Sc3ccccc3
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.
- 17515494#43750
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
- 438.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.646
- 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 · 17515882