Molecule card · MolClass #47551
16953278
16953278: 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
- 16953278Mitochondrial Fusion · compound_name
- MolClass ID
- 47551
- InChIKey
- ZQZVSJQKECIVHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCNC1=NS(=O)(=O)c2ccccc12)c3ccco3
- Standard InChI
- InChI=1S/C14H13N3O4S/c18-14(11-5-3-9-21-11)16-8-7-15-13-10-4-1-2-6-12(10)22(19,20)17-13/h1-6,9H,7-8H2,(H,15,17)(H,16,18)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCCN[CH]c3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.005
- 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 · 16953278