Molecule card · MolClass #51825
14726655
14726655: 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
- 14726655Mitochondrial Fusion · compound_name
- MolClass ID
- 51825
- InChIKey
- HFZYVKSPKXRZPE-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(C=O)cc4(CSc3nnc(COc2cccc1cccnc12)o3)
- Standard InChI
- InChI=1S/C21H17N3O4S/c1-26-17-8-7-14(11-25)10-16(17)13-29-21-24-23-19(28-21)12-27-18-6-2-4-15-5-3-9-22-20(15)18/h2-11H,12-13H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)COc3cccc4cccnc34
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.485
- 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 · 14726655