Molecule card · MolClass #44677
17512842
17512842: 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
- 17512842Mitochondrial Fusion · compound_name
- MolClass ID
- 44677
- InChIKey
- WFVXIJBRKAUYAT-MDWZMJQESA-N
- Canonical SMILES
- CCOc1ccc(cc1)N4C(=O)C5C(C=Cc2ccccc2)c3c(nc(O)s3)SC5(C4(=O))
- Standard InChI
- InChI=1S/C24H20N2O4S2/c1-2-30-16-11-9-15(10-12-16)26-22(27)18-17(13-8-14-6-4-3-5-7-14)19-21(25-24(29)32-19)31-20(18)23(26)28/h3-13,17-18,20H,2H2,1H3,(H,25,29)/b13-8+
- Stored Murcko scaffold
- n1csc2c1SC3[CH]N([CH]C3C2C=Cc4ccccc4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.188
- 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 · 17512842