Molecule card · MolClass #44812
24839351
24839351: 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
- 24839351Mitochondrial Fusion · compound_name
- MolClass ID
- 44812
- InChIKey
- PGPXQSUZYLYRPT-UHFFFAOYSA-N
- Canonical SMILES
- CC=3C=CC4=NC(COc1ccc(cc1)N(C)S(=O)(=O)c2ccccc2)=CC(=O)N4(C=3)
- Standard InChI
- InChI=1S/C23H21N3O4S/c1-17-8-13-22-24-18(14-23(27)26(22)15-17)16-30-20-11-9-19(10-12-20)25(2)31(28,29)21-6-4-3-5-7-21/h3-15H,16H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1COc3ccc(cc3)NSc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.971
- 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 · 24839351