Molecule card · MolClass #50456
17513579
17513579: 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
- 17513579Mitochondrial Fusion · compound_name
- MolClass ID
- 50456
- InChIKey
- WCOPMHWAHJPSOO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(csc2(NC=C1C(=O)CCCC1(=O)))c3ccc(cc3)OC
- Standard InChI
- InChI=1S/C21H21NO5S/c1-3-27-21(25)19-16(13-7-9-14(26-2)10-8-13)12-28-20(19)22-11-15-17(23)5-4-6-18(15)24/h7-12,22H,3-6H2,1-2H3
- Stored Murcko scaffold
- s1cc(cc1NC=C2[CH]CCC[CH]2)-c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 17513579