Molecule card · MolClass #47064
24816213
24816213: 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
- 24816213Mitochondrial Fusion · compound_name
- MolClass ID
- 47064
- InChIKey
- ZRLOCSQMFPEEOG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3csc(NC(=O)C1=CC(=O)c2ccccc2(O1))n3
- Standard InChI
- InChI=1S/C16H12N2O5S/c1-2-22-15(21)10-8-24-16(17-10)18-14(20)13-7-11(19)9-5-3-4-6-12(9)23-13/h3-8H,2H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- n1ccsc1N[CH]C=2Oc3ccccc3[CH]C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.918
- 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 · 24816213