Molecule card · MolClass #46323
17514445
17514445: 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
- 17514445Mitochondrial Fusion · compound_name
- MolClass ID
- 46323
- InChIKey
- YFOKZIALXYIBGU-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C21H24BrN3O6S/c1-30-18-5-3-2-4-15(18)10-11-23-20(26)21(27)24-14-19-25(12-13-31-19)32(28,29)17-8-6-16(22)7-9-17/h2-9,19H,10-14H2,1H3,(H,23,26)(H,24,27)
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)C1CN[CH][CH]NCCc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 526.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.147
- 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 · 17514445