Molecule card · MolClass #48290
3713217
3713217: 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
- 3713217Mitochondrial Fusion · compound_name
- MolClass ID
- 48290
- InChIKey
- FNABQIIEINHIHW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCOC1(=O))c2ccc3ncsc3(c2)
- Standard InChI
- InChI=1S/C12H9NO4S/c14-11(17-9-3-4-16-12(9)15)7-1-2-8-10(5-7)18-6-13-8/h1-2,5-6,9H,3-4H2
- Stored Murcko scaffold
- n1csc2cc([CH]OC3[CH]OCC3)ccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.829
- 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 · 3713217