Molecule card · MolClass #39879
7975272
7975272: 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
- 7975272Mitochondrial Fusion · compound_name
- MolClass ID
- 39879
- InChIKey
- XJWGGICMAGRMSX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC1=NCCN1)C2COc3ccccc3(O2)
- Standard InChI
- InChI=1S/C13H14N2O3S/c16-9(8-19-13-14-5-6-15-13)12-7-17-10-3-1-2-4-11(10)18-12/h1-4,12H,5-8H2,(H,14,15)
- Stored Murcko scaffold
- N1=C(SC[CH]C2Oc3ccccc3OC2)NCC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.807
- 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 · 7975272