Molecule card · MolClass #45462
4242578
4242578: 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
- 4242578Mitochondrial Fusion · compound_name
- MolClass ID
- 45462
- InChIKey
- PRQQFNDOCVAYKE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C4C2C(=O)Oc1ccccc1C2c3c(nc(O)s3)S4
- Standard InChI
- InChI=1S/C15H11NO5S2/c1-20-14(18)11-9-8(10-12(22-11)16-15(19)23-10)6-4-2-3-5-7(6)21-13(9)17/h2-5,8-9,11H,1H3,(H,16,19)
- Stored Murcko scaffold
- n1csc2c1SCC3[CH]Oc4ccccc4C23
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.775
- 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 · 4242578