Molecule card · MolClass #52354
860108
860108: 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
- 860108Mitochondrial Fusion · compound_name
- MolClass ID
- 52354
- InChIKey
- RPUQYKCAAKVZGN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=N)Nc3nc(O)cc(CSc2ccc(C)cc2)n3
- Standard InChI
- InChI=1S/C20H21N5O2S/c1-13-3-9-17(10-4-13)28-12-15-11-18(26)24-20(23-15)25-19(21)22-14-5-7-16(27-2)8-6-14/h3-11H,12H2,1-2H3,(H4,21,22,23,24,25,26)
- Stored Murcko scaffold
- n1ccc(nc1N[CH]Nc2ccccc2)CSc3ccccc3
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.
- 3026216#15812
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.797
- 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 · 860108