Molecule card · MolClass #49008
24829493
24829493: 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
- 24829493Mitochondrial Fusion · compound_name
- MolClass ID
- 49008
- InChIKey
- KLTLOWHDEDDDAB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(=NNc1ccc(cc1)Br)NC2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C14H18BrN3O4S/c1-2-22-14(19)13(16-12-7-8-23(20,21)9-12)18-17-11-5-3-10(15)4-6-11/h3-6,12,17H,2,7-9H2,1H3,(H,16,18)
- Stored Murcko scaffold
- N(=CNC1CSCC1)Nc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.893
- 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 · 24829493