Molecule card · MolClass #52153
4248543
4248543: 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
- 4248543Mitochondrial Fusion · compound_name
- MolClass ID
- 52153
- InChIKey
- BSPULXJCEQFCTG-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c5nc(CN2CCC(CC2)C(=O)N3CCN(CC3)c4ccccc4)c(C)o5
- Standard InChI
- InChI=1S/C29H36N4O2/c1-3-23-9-11-24(12-10-23)28-30-27(22(2)35-28)21-31-15-13-25(14-16-31)29(34)33-19-17-32(18-20-33)26-7-5-4-6-8-26/h4-12,25H,3,13-21H2,1-2H3
- Stored Murcko scaffold
- n1c(occ1CN2CCC([CH]N3CCN(c4ccccc4)CC3)CC2)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.623 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.796
- 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 · 4248543