Molecule card · MolClass #36066
17401235
17401235: 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
- 17401235Mitochondrial Fusion · compound_name
- MolClass ID
- 36066
- InChIKey
- ILTWKXWHLKKWPC-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CSC3C(NC(=O)c1ccn(C)n1)C(=O)N3(C=2(C(=O)O))
- Standard InChI
- InChI=1S/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)14-10(18)7-3-4-16(2)15-7/h3-4,8,12H,5H2,1-2H3,(H,14,18)(H,20,21)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NC2[CH]N3C=CCSC32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.287
- 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 · 17401235