Molecule card · MolClass #39820
17505548
17505548: 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
- 17505548Mitochondrial Fusion · compound_name
- MolClass ID
- 39820
- InChIKey
- FMUCKTKSQJMXCV-RAXLEYEMSA-N
- Canonical SMILES
- COc3cccc(C=C1C(=O)N(C(=S)S1)N2CCOCC2)c3(OC)
- Standard InChI
- InChI=1S/C16H18N2O4S2/c1-20-12-5-3-4-11(14(12)21-2)10-13-15(19)18(16(23)24-13)17-6-8-22-9-7-17/h3-5,10H,6-9H2,1-2H3/b13-10-
- Stored Murcko scaffold
- O1CCN(N2[CH]SC(=Cc3ccccc3)[CH]2)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.559
- 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 · 17505548