Molecule card · MolClass #50581
17508364
17508364: 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
- 17508364Mitochondrial Fusion · compound_name
- MolClass ID
- 50581
- InChIKey
- JNOFINJVJKWEQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(C(=O)NCc2ccccc2)N(Cc3cccs3)C(=O)c4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C30H28N2O4S/c1-21-9-11-23(12-10-21)28(29(33)31-19-22-6-3-2-4-7-22)32(20-25-8-5-17-37-25)30(34)24-13-14-26-27(18-24)36-16-15-35-26/h2-14,17-18,28H,15-16,19-20H2,1H3,(H,31,33)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)[CH]N(Cc3sccc3)C([CH]NCc4ccccc4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 512.622 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.587
- 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 · 17508364