Molecule card · MolClass #50134
22405912
22405912: 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
- 22405912Mitochondrial Fusion · compound_name
- MolClass ID
- 50134
- InChIKey
- ISOUVWYQYOIPMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCOc1ccc(cc1)NC(=O)CC3C(=O)N(CC)C(N3(Cc2ccco2))=S
- Standard InChI
- InChI=1S/C24H31N3O4S/c1-3-5-6-7-14-30-19-12-10-18(11-13-19)25-22(28)16-21-23(29)26(4-2)24(32)27(21)17-20-9-8-15-31-20/h8-13,15,21H,3-7,14,16-17H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- [N]1[CH]N(Cc2occc2)C([CH]1)C[CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.252
- 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 · 22405912