Molecule card · MolClass #50846
17415853
17415853: 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
- 17415853Mitochondrial Fusion · compound_name
- MolClass ID
- 50846
- InChIKey
- XASICACCYVTJDX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCCN2CCN(CC2)c6nnc5CN=C(c3ccccc3Cl)c4cc(ccc4n56)Cl
- Standard InChI
- InChI=1S/C28H26Cl2N6O/c29-20-10-11-25-23(18-20)27(22-8-4-5-9-24(22)30)31-19-26-32-33-28(36(25)26)35-14-12-34(13-15-35)16-17-37-21-6-2-1-3-7-21/h1-11,18H,12-17,19H2
- Stored Murcko scaffold
- n1nc2n(c1N3CCN(CCOc4ccccc4)CC3)-c5ccccc5C(=NC2)c6ccccc6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 533.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.962
- 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 · 17415853