Molecule card · MolClass #49563
24794435
24794435: 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
- 24794435Mitochondrial Fusion · compound_name
- MolClass ID
- 49563
- InChIKey
- JJRVPPGWKHMSKR-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(CNn1cnnc1S)cc(c3(OCc2ccccc2(F)))Br
- Standard InChI
- InChI=1S/C17H16BrFN4O2S/c1-24-15-7-11(8-21-23-10-20-22-17(23)26)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10,21H,8-9H2,1H3,(H,22,26)
- Stored Murcko scaffold
- n1ncn(c1)NCc2ccc(OCc3ccccc3)cc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.115
- 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 · 24794435