Molecule card · MolClass #43957
24816129
24816129: 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
- 24816129Mitochondrial Fusion · compound_name
- MolClass ID
- 43957
- InChIKey
- DQOPFGXKQHAYOJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1OCCCN1S(=O)(=O)c2cc(F)ccc2(F))C(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C19H25F2N3O5S/c20-13-7-8-15(21)16(11-13)30(27,28)24-9-4-10-29-17(24)12-22-18(25)19(26)23-14-5-2-1-3-6-14/h7-8,11,14,17H,1-6,9-10,12H2,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- O1CCCN(Sc2ccccc2)C1CN[CH][CH]NC3CCCCC3
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.
- 24816128#48070
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.074
- 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 · 24816129