Molecule card · MolClass #45946
17507544
17507544: 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
- 17507544Mitochondrial Fusion · compound_name
- MolClass ID
- 45946
- InChIKey
- HUGBQWPDXLPYNP-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)SC13(COC(OC1)c2ccccc2Cl)
- Standard InChI
- InChI=1S/C12H10ClNO4S/c13-8-4-2-1-3-7(8)9-17-5-12(6-18-9)10(15)14-11(16)19-12/h1-4,9H,5-6H2,(H,14,15,16)
- Stored Murcko scaffold
- O1CC2(S[CH]N[CH]2)COC1c3ccccc3
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.
- 17507374#47913
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.923
- 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 · 17507544