Molecule card · MolClass #40625
17403247
17403247: 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
- 17403247Mitochondrial Fusion · compound_name
- MolClass ID
- 40625
- InChIKey
- RPSMSCGADZDPSE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC3=NN(C(C)=O)C2(C(=O)N(C(C)C)c1ccc(C)cc12)S3
- Standard InChI
- InChI=1S/C17H20N4O3S/c1-9(2)20-14-7-6-10(3)8-13(14)17(15(20)24)21(12(5)23)19-16(25-17)18-11(4)22/h6-9H,1-5H3,(H,18,19,22)
- Stored Murcko scaffold
- N=1[N]C2(SC1)[CH][N]c3ccccc32
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 17403247