Molecule card · MolClass #39779
17408580
17408580: 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
- 17408580Mitochondrial Fusion · compound_name
- MolClass ID
- 39779
- InChIKey
- FRUPUHPNRLDSNX-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(=O)C3(c1cc(C)ccc12)(N(N=C(NC(C)=O)S3)C(C)=O)
- Standard InChI
- InChI=1S/C16H18N4O3S/c1-5-19-13-7-6-9(2)8-12(13)16(14(19)23)20(11(4)22)18-15(24-16)17-10(3)21/h6-8H,5H2,1-4H3,(H,17,18,21)
- 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
- 346.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.3
- 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 · 17408580