Molecule card · MolClass #49749
24783371
24783371: 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
- 24783371Mitochondrial Fusion · compound_name
- MolClass ID
- 49749
- InChIKey
- HUPYQMLQKXCLRB-BRPDVVIDSA-N
- Canonical SMILES
- CCN5CCN(CCNC(=O)c1ccc4c(c1)N(Cc2ccc(F)cc2)C(=O)C(=Cc3ccccc3)S4)CC5
- Standard InChI
- InChI=1S/C31H33FN4O2S/c1-2-34-16-18-35(19-17-34)15-14-33-30(37)25-10-13-28-27(21-25)36(22-24-8-11-26(32)12-9-24)31(38)29(39-28)20-23-6-4-3-5-7-23/h3-13,20-21H,2,14-19,22H2,1H3,(H,33,37)/b29-20-
- Stored Murcko scaffold
- S1C(=Cc2ccccc2)[CH]N(c3cc(ccc13)[CH]NCCN4CCNCC4)Cc5ccccc5
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 544.685 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.73
- 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 · 24783371