Molecule card · MolClass #39277
17515611
17515611: 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
- 17515611Mitochondrial Fusion · compound_name
- MolClass ID
- 39277
- InChIKey
- GAKUROOUQXWWLO-UHFFFAOYSA-N
- Canonical SMILES
- NN1C(=O)C=NN=C1SCC(=O)NCc2ccccc2
- Standard InChI
- InChI=1S/C12H13N5O2S/c13-17-11(19)7-15-16-12(17)20-8-10(18)14-6-9-4-2-1-3-5-9/h1-5,7H,6,8,13H2,(H,14,18)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]NCc2ccccc2
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.
- 17515629#41339
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.811
- 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 · 17515611