Molecule card · MolClass #50524
17510586
17510586: 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
- 17510586Mitochondrial Fusion · compound_name
- MolClass ID
- 50524
- InChIKey
- USPUNEFTQYQCGR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc2c1ccccc1c(cc2S3)N(C(=O)c4cccnc4)S(=O)(=O)c5ccccc5
- Standard InChI
- InChI=1S/C23H14N2O5S2/c26-22(15-7-6-12-24-14-15)25(32(28,29)16-8-2-1-3-9-16)19-13-20-21(30-23(27)31-20)18-11-5-4-10-17(18)19/h1-14H
- Stored Murcko scaffold
- n1cccc(c1)[CH]N(Sc2ccccc2)c3cc4S[CH]Oc4c5ccccc53
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.928
- 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 · 17510586