Molecule card · MolClass #44080
863883
863883: 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
- 863883Mitochondrial Fusion · compound_name
- MolClass ID
- 44080
- InChIKey
- OOFJLPXTMMWITI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n5nc(C)c4c5(NC(=O)CSC4(c2ccc3OCOc3(c2)))
- Standard InChI
- InChI=1S/C21H19N3O3S/c1-12-3-6-15(7-4-12)24-21-19(13(2)23-24)20(28-10-18(25)22-21)14-5-8-16-17(9-14)27-11-26-16/h3-9,20H,10-11H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccc4OCOc4c3)n1-c5ccccc5
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.
- 4258858#43042
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.633
- 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 · 863883