Molecule card · MolClass #46636
24823928
24823928: 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
- 24823928Mitochondrial Fusion · compound_name
- MolClass ID
- 46636
- InChIKey
- FNGFQOLPPXPHLI-UHFFFAOYSA-N
- Canonical SMILES
- CN(NC(=O)CN1C(=O)c2ccccc2(C1(=O)))C4=NS(=O)(=O)c3ccccc34
- Standard InChI
- InChI=1S/C18H14N4O5S/c1-21(16-13-8-4-5-9-14(13)28(26,27)20-16)19-15(23)10-22-17(24)11-6-2-3-7-12(11)18(22)25/h2-9H,10H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1sc2ccccc2c1NN[CH]Cn3cc4ccccc4c3
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.
- 22414555#48464
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 124.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.073
- 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 · 24823928