Molecule card · MolClass #37422
14742817
14742817: 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
- 14742817Mitochondrial Fusion · compound_name
- MolClass ID
- 37422
- InChIKey
- WFSCFDJYVYIFDV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3c4c(C)nn(C2CCOC(C)(C)C2)c4(NC(=O)CS3)
- Standard InChI
- InChI=1S/C21H27N3O3S/c1-13-18-19(14-5-7-16(26-4)8-6-14)28-12-17(25)22-20(18)24(23-13)15-9-10-27-21(2,3)11-15/h5-8,15,19H,9-12H2,1-4H3,(H,22,25)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCOCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.286
- 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 · 14742817