Molecule card · MolClass #46354
17505158
17505158: 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
- 17505158Mitochondrial Fusion · compound_name
- MolClass ID
- 46354
- InChIKey
- XSKOHYNSBCCCSO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)Cl)NCc3nnc4c2ccccc2c(nn34)c5ccccc5
- Standard InChI
- InChI=1S/C24H18ClN5O2/c25-17-10-12-18(13-11-17)32-15-22(31)26-14-21-27-28-24-20-9-5-4-8-19(20)23(29-30(21)24)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)
- Stored Murcko scaffold
- n1nc(n2nc(-c3ccccc3)c4ccccc4c12)CN[CH]COc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.886 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.669
- 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 · 17505158