Molecule card · MolClass #47968
17515016
17515016: 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
- 17515016Mitochondrial Fusion · compound_name
- MolClass ID
- 47968
- InChIKey
- GWWMHBPEAPAKET-LCYFTJDESA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3=NC(=O)SC3(=Cc2ccco2)
- Standard InChI
- InChI=1S/C15H12N2O2S/c1-10-4-6-11(7-5-10)16-14-13(20-15(18)17-14)9-12-3-2-8-19-12/h2-9H,1H3,(H,16,17,18)/b13-9-
- Stored Murcko scaffold
- N=1[CH]SC(=Cc2occc2)C1Nc3ccccc3
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.
- 17515188#47887
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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 · 17515016