Molecule card · MolClass #51122
17406811
17406811: 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
- 17406811Mitochondrial Fusion · compound_name
- MolClass ID
- 51122
- InChIKey
- RGCFIAXIUKVGCX-MVVJZGTDSA-N
- Canonical SMILES
- N#CC4C(c1ccccc1)C(C#N)(C(=O)c2ccccc2)C5C=Cc3ccccc3N45
- Standard InChI
- InChI=1S/C27H19N3O/c28-17-23-25(20-10-3-1-4-11-20)27(18-29,26(31)21-12-5-2-6-13-21)24-16-15-19-9-7-8-14-22(19)30(23)24/h1-16,23-25H/t23-,24-,25-,27+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2C3C=Cc4ccccc4N3CC2c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.947
- 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 · 17406811