Molecule card · MolClass #49252
24816090
24816090: 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
- 24816090Mitochondrial Fusion · compound_name
- MolClass ID
- 49252
- InChIKey
- VETRVRYNQYSMNM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)C2CC2)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-5-6-16)15-7-9-18(10-8-15)30(27,28)25-12-11-14-3-1-2-4-17(14)13-25/h1-4,7-10,16H,5-6,11-13H2,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(SN3Cc4ccccc4CC3)cc2)C5CC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.488
- 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 · 24816090