Molecule card · MolClass #43531
24827936
24827936: 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
- 24827936Mitochondrial Fusion · compound_name
- MolClass ID
- 43531
- InChIKey
- XMZKHISMXJERTP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)NC(=C(C(=O)c2ccc(cc2)OC(F)F)[n+]3ccccc3)[S-]
- Standard InChI
- InChI=1S/C23H20F2N2O2S/c1-15-6-7-16(2)19(14-15)26-22(30)20(27-12-4-3-5-13-27)21(28)17-8-10-18(11-9-17)29-23(24)25/h3-14,23H,1-2H3,(H-,26,28,30)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C(=CNc2ccccc2)[n+]3ccccc3
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
- 2
- 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
- 42.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.995
- 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 · 24827936