Molecule card · MolClass #51834
14725271
14725271: 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
- 14725271Mitochondrial Fusion · compound_name
- MolClass ID
- 51834
- InChIKey
- ZKPJKSHEVMZRLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c5ccccc5(C(=O)N4(CC#CCN1CCN(CC1)C(c2ccccc2)c3ccccc3))
- Standard InChI
- InChI=1S/C29H27N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,17-22H2
- Stored Murcko scaffold
- C(#CCN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cn4cc5ccccc5c4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.243
- 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 · 14725271