Molecule card · MolClass #43750
17515494
17515494: 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
- 17515494Mitochondrial Fusion · compound_name
- MolClass ID
- 43750
- InChIKey
- VPDQNVQUTILSAU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccnc1)C(=O)NCC2OCCN2S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H20N4O5S/c23-17(20-12-14-5-4-8-19-11-14)18(24)21-13-16-22(9-10-27-16)28(25,26)15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-13H2,(H,20,23)(H,21,24)
- 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.
- 17515882#44913
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
- 404.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.024
- 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 · 17515494