Molecule card · MolClass #45239
851388
851388: 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
- 851388Mitochondrial Fusion · compound_name
- MolClass ID
- 45239
- InChIKey
- QMZRTZAADUKIPI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCCCCC1)OCCNC2=NS(=O)(=O)c3ccccc23
- Standard InChI
- InChI=1S/C17H23N3O4S/c21-16(13-20-10-5-1-2-6-11-20)24-12-9-18-17-14-7-3-4-8-15(14)25(22,23)19-17/h3-4,7-8H,1-2,5-6,9-13H2,(H,18,19)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCCO[CH]CN3CCCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.866
- 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 · 851388