Molecule card · MolClass #49209
24817245
24817245: 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
- 24817245Mitochondrial Fusion · compound_name
- MolClass ID
- 49209
- InChIKey
- GDTPYQIISIAIND-UHFFFAOYSA-N
- Canonical SMILES
- CN(NS(=O)(=O)c1ccc(cc1)Br)c3nc(nc2ccccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C16H12BrF3N4O2S/c1-24(23-27(25,26)11-8-6-10(17)7-9-11)14-12-4-2-3-5-13(12)21-15(22-14)16(18,19)20/h2-9,23H,1H3
- Stored Murcko scaffold
- n1cnc(NNSc2ccccc2)c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.204
- 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 · 24817245