Molecule card · MolClass #50348
17515439
17515439: 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
- 17515439Mitochondrial Fusion · compound_name
- MolClass ID
- 50348
- InChIKey
- IOQOTMJQIOAEGE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ncc(Cc1ccccc1Cl)s2)C3=NCCN3
- Standard InChI
- InChI=1S/C14H13ClN4OS/c15-11-4-2-1-3-9(11)7-10-8-18-14(21-10)19-13(20)12-16-5-6-17-12/h1-4,8H,5-7H2,(H,16,17)(H,18,19,20)
- Stored Murcko scaffold
- n1cc(sc1N[CH]C2=NCCN2)Cc3ccccc3
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.
- 24779663#33164
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.292
- 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 · 17515439