Molecule card · MolClass #50586
17507348
17507348: 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
- 17507348Mitochondrial Fusion · compound_name
- MolClass ID
- 50586
- InChIKey
- PZNLVEHGEFJBAF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NCc3nnc(n3(c2ccccc2))SCc4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C24H23ClN4OS/c1-2-30-22-14-12-20(13-15-22)26-16-23-27-28-24(29(23)21-6-4-3-5-7-21)31-17-18-8-10-19(25)11-9-18/h3-15,26H,2,16-17H2,1H3
- Stored Murcko scaffold
- n1nc(n(c1SCc2ccccc2)-c3ccccc3)CNc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.986 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.442
- 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 · 17507348