Molecule card · MolClass #36015
4252082
4252082: 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
- 4252082Mitochondrial Fusion · compound_name
- MolClass ID
- 36015
- InChIKey
- HWHDKKWQNIKUFU-UHFFFAOYSA-N
- Canonical SMILES
- CSc4nc(O)c3c(N=C1CCCC(O)=C1C3(c2cccs2))n4
- Standard InChI
- InChI=1S/C16H15N3O2S2/c1-22-16-18-14-13(15(21)19-16)12(10-6-3-7-23-10)11-8(17-14)4-2-5-9(11)20/h3,6-7,12,20H,2,4-5H2,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1cnc2N=C3C(=CCCC3)C(c4sccc4)c2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.844
- 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 · 4252082