Molecule card · MolClass #52043
4264255
4264255: 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
- 4264255Mitochondrial Fusion · compound_name
- MolClass ID
- 52043
- InChIKey
- JPCOKCJIZJMPOB-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1SCC(=O)Nc2ccc3OCOc3(c2))c4ccncc4
- Standard InChI
- InChI=1S/C16H14N6O3S/c17-22-15(10-3-5-18-6-4-10)20-21-16(22)26-8-14(23)19-11-1-2-12-13(7-11)25-9-24-12/h1-7H,8-9,17H2,(H,19,23)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccc3OCOc3c2)-c4ccncc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.827
- 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 · 4264255