Molecule card · MolClass #44766
3716638
3716638: 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
- 3716638Mitochondrial Fusion · compound_name
- MolClass ID
- 44766
- InChIKey
- CDIHYSGYOKFIII-UHFFFAOYSA-N
- Canonical SMILES
- CC5=C(NC(=O)CSc2nc(O)c3cnn(c1ccccc1)c3(n2))C(=O)N(c4ccccc4)N5(C)
- Standard InChI
- InChI=1S/C24H21N7O3S/c1-15-20(23(34)31(29(15)2)17-11-7-4-8-12-17)26-19(32)14-35-24-27-21-18(22(33)28-24)13-25-30(21)16-9-5-3-6-10-16/h3-13H,14H2,1-2H3,(H,26,32)(H,27,28,33)
- Stored Murcko scaffold
- n1cc2cnn(-c3ccccc3)c2nc1SC[CH]NC4=CNN([CH]4)c5ccccc5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.633
- 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 · 3716638