Molecule card · MolClass #41810
17505471
17505471: 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
- 17505471Mitochondrial Fusion · compound_name
- MolClass ID
- 41810
- InChIKey
- TUISUUBIGVSQDJ-GUAAEFLASA-N
- Canonical SMILES
- CCOc1cc(ccc1(OCC(N)=O))C=C2C(=O)N(C(=N)S2)c3nonc3(N)
- Standard InChI
- InChI=1S/C16H16N6O5S/c1-2-25-10-5-8(3-4-9(10)26-7-12(17)23)6-11-15(24)22(16(19)28-11)14-13(18)20-27-21-14/h3-6,19H,2,7H2,1H3,(H2,17,23)(H2,18,20)/b11-6-,19-16?
- Stored Murcko scaffold
- n1onc(c1)N2[CH]SC(=Cc3ccccc3)[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 195.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.039
- 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 · 17505471