Molecule card · MolClass #48183
24832372
24832372: 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
- 24832372Mitochondrial Fusion · compound_name
- MolClass ID
- 48183
- InChIKey
- CERGFEQGIACFBW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3C(CC)=Nc4ccccc4(NC=3(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2))
- Standard InChI
- InChI=1S/C25H28N4O6S/c1-3-19-22(25(31)35-4-2)23(27-21-8-6-5-7-20(21)26-19)28-24(30)17-9-11-18(12-10-17)36(32,33)29-13-15-34-16-14-29/h5-12,27H,3-4,13-16H2,1-2H3,(H,28,30)
- Stored Murcko scaffold
- N1=CC=C(N[CH]c2ccc(SN3CCOCC3)cc2)Nc4ccccc14
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.58 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.738
- 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 · 24832372