Molecule card · MolClass #43189
4256677
4256677: 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
- 4256677Mitochondrial Fusion · compound_name
- MolClass ID
- 43189
- InChIKey
- KIBDGEKEEADUBL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)NCc2ccco2)c4nn5c(C)nnc5(c3ccccc34)
- Standard InChI
- InChI=1S/C22H19N5O3S/c1-14-9-10-16(12-20(14)31(28,29)23-13-17-6-5-11-30-17)21-18-7-3-4-8-19(18)22-25-24-15(2)27(22)26-21/h3-12,23H,13H2,1-2H3
- Stored Murcko scaffold
- n1nc2c3ccccc3c(nn2c1)-c4cccc(SNCc5occc5)c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.958
- 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 · 4256677