Molecule card · MolClass #39028
861382
861382: 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
- 861382Mitochondrial Fusion · compound_name
- MolClass ID
- 39028
- InChIKey
- OEPZPULQLPNDNN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3c4c(O)nn(C2CCCCCC2)c4(NC(=O)CS3)
- Standard InChI
- InChI=1S/C21H27N3O3S/c1-2-27-16-11-9-14(10-12-16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)15-7-5-3-4-6-8-15/h9-12,15,19H,2-8,13H2,1H3,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.614
- 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 · 861382