Molecule card · MolClass #46701
17508094
17508094: 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
- 17508094Mitochondrial Fusion · compound_name
- MolClass ID
- 46701
- InChIKey
- PDKKHXIGYPKYIQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)CSc3nnc2c4ccccc4(nc(n23)C(C)(C)C)
- Standard InChI
- InChI=1S/C22H22N4OS/c1-14-9-11-15(12-10-14)18(27)13-28-21-25-24-19-16-7-5-6-8-17(16)23-20(26(19)21)22(2,3)4/h5-12H,13H2,1-4H3
- Stored Murcko scaffold
- n1nc2c3ccccc3ncn2c1SC[CH]c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.436
- 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 · 17508094