Molecule card · MolClass #50964
17413081
17413081: 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
- 17413081Mitochondrial Fusion · compound_name
- MolClass ID
- 50964
- InChIKey
- YJHAGNKURXPNKO-HAVVHWLPSA-N
- Canonical SMILES
- Cc1ccc2nc(c(cc2(c1))C=C4C(C)=NN(c3ccccc3)C4(=O))N5CCCCC5
- Standard InChI
- InChI=1S/C26H26N4O/c1-18-11-12-24-20(15-18)16-21(25(27-24)29-13-7-4-8-14-29)17-23-19(2)28-30(26(23)31)22-9-5-3-6-10-22/h3,5-6,9-12,15-17H,4,7-8,13-14H2,1-2H3/b23-17+
- Stored Murcko scaffold
- N1=CC(=Cc2cc3ccccc3nc2N4CCCCC4)[CH]N1c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.264
- 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 · 17413081