Molecule card · MolClass #50967
17411758
17411758: 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
- 17411758Mitochondrial Fusion · compound_name
- MolClass ID
- 50967
- InChIKey
- QVELRKGNIMJGHK-LGBYSEEUSA-N
- Canonical SMILES
- CN3C(=O)C(=Cc1cc(ccc1(O))N=Nc2ccccc2)SC3=S
- Standard InChI
- InChI=1S/C17H13N3O2S2/c1-20-16(22)15(24-17(20)23)10-11-9-13(7-8-14(11)21)19-18-12-5-3-2-4-6-12/h2-10,21H,1H3/b15-10-,19-18?
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2cccc(N=Nc3ccccc3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.576
- 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 · 17411758