Molecule card · MolClass #47277
22401794
22401794: 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
- 22401794Mitochondrial Fusion · compound_name
- MolClass ID
- 47277
- InChIKey
- BAYNTGHSPRWRGK-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C2CCCCC2)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C24H29N5O5S/c1-17-23(24(30)28(27(17)3)19-12-8-5-9-13-19)25-35(33,34)20-14-15-21(22(16-20)29(31)32)26(2)18-10-6-4-7-11-18/h5,8-9,12-16,18,25H,4,6-7,10-11H2,1-3H3
- Stored Murcko scaffold
- S(NC1=CNN([CH]1)c2ccccc2)c3ccc(cc3)NC4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.585 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.697
- 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 · 22401794