Molecule card · MolClass #51254
17387370
17387370: 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
- 17387370Mitochondrial Fusion · compound_name
- MolClass ID
- 51254
- InChIKey
- HDIWPUGGDFSBEL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(SCc1ccccc1Cl)s2)C3COc4ccccc4(O3)
- Standard InChI
- InChI=1S/C18H14ClN3O3S2/c19-12-6-2-1-5-11(12)10-26-18-22-21-17(27-18)20-16(23)15-9-24-13-7-3-4-8-14(13)25-15/h1-8,15H,9-10H2,(H,20,21,23)
- Stored Murcko scaffold
- n1nc(sc1SCc2ccccc2)N[CH]C3Oc4ccccc4OC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.308
- 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 · 17387370