Molecule card · MolClass #52219
4240758
4240758: 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
- 4240758Mitochondrial Fusion · compound_name
- MolClass ID
- 52219
- InChIKey
- NPIJXUGEZHABCE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C5C3C2CCC(C2)C3Sc4nc(O)sc45
- Standard InChI
- InChI=1S/C18H19NO2S2/c1-21-12-6-4-9(5-7-12)13-14-10-2-3-11(8-10)15(14)22-17-16(13)23-18(20)19-17/h4-7,10-11,13-15H,2-3,8H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1csc2c1SC3C4CCC(C4)C3C2c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.477
- 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 · 4240758