Molecule card · MolClass #48984
24830704
24830704: 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
- 24830704Mitochondrial Fusion · compound_name
- MolClass ID
- 48984
- InChIKey
- XTAJNRYOMCJSHW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCOC(=O)c1ccc(cc1)NC(=O)c2cn(nc2c3cccs3)c4ccccc4
- Standard InChI
- InChI=1S/C27H28N4O3S/c1-3-30(4-2)16-17-34-27(33)20-12-14-21(15-13-20)28-26(32)23-19-31(22-9-6-5-7-10-22)29-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,32)
- Stored Murcko scaffold
- n1c(-c2sccc2)c([CH]Nc3ccccc3)cn1-c4ccccc4
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 24830704