Molecule card · MolClass #50331
17516217
17516217: 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
- 17516217Mitochondrial Fusion · compound_name
- MolClass ID
- 50331
- InChIKey
- SELVEPWNEOLSKB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(O))C=C(c3nc2ccccc2s3)c5nc4ccccc4s5
- Standard InChI
- InChI=1S/C24H18N2O3S2/c1-28-18-12-14(13-19(29-2)22(18)27)11-15(23-25-16-7-3-5-9-20(16)30-23)24-26-17-8-4-6-10-21(17)31-24/h3-13,27H,1-2H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C(=Cc3ccccc3)c4nc5ccccc5s4
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.
- 24837254#48907
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.544 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.332
- 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 · 17516217