Molecule card · MolClass #52157
4247894
4247894: 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
- 4247894Mitochondrial Fusion · compound_name
- MolClass ID
- 52157
- InChIKey
- PBUPBKKMDRUMBF-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC(N3(c1ccc2OCOc2(c1)))=S)
- Standard InChI
- InChI=1S/C15H10N2O3S/c18-14-10-3-1-2-4-11(10)16-15(21)17(14)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,16,21)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N3[CH]Nc4ccccc4[CH]3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.57
- 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 · 4247894