Molecule card · MolClass #50980
17410758
17410758: 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
- 17410758Mitochondrial Fusion · compound_name
- MolClass ID
- 50980
- InChIKey
- OMZQFGKSYOGZAG-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(O)=C(C(=O)NC1=S)C(c2ccccn2)C=3C(=O)NC(N(CC)C=3(O))=S
- Standard InChI
- InChI=1S/C18H19N5O4S2/c1-3-22-15(26)11(13(24)20-17(22)28)10(9-7-5-6-8-19-9)12-14(25)21-18(29)23(4-2)16(12)27/h5-8,10,26-27H,3-4H2,1-2H3,(H,20,24,28)(H,21,25,29)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C(=C1)C(c2ncccc2)C3=C[N][CH]N[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 182.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.807
- 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 · 17410758