Molecule card · MolClass #46718
24813179
24813179: 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
- 24813179Mitochondrial Fusion · compound_name
- MolClass ID
- 46718
- InChIKey
- UENZHUIVRRGYIZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C(=O)c2ccc4c(c2)NC(=O)C(N3CCOCC3)S4
- Standard InChI
- InChI=1S/C21H23N3O3S/c1-23(14-15-5-3-2-4-6-15)20(26)16-7-8-18-17(13-16)22-19(25)21(28-18)24-9-11-27-12-10-24/h2-8,13,21H,9-12,14H2,1H3,(H,22,25)
- Stored Murcko scaffold
- [N]([CH]c1ccc2SC([CH]Nc2c1)N3CCOCC3)Cc4ccccc4
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
- 87.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.87
- 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 · 24813179