Molecule card · MolClass #50408
17514194
17514194: 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
- 17514194Mitochondrial Fusion · compound_name
- MolClass ID
- 50408
- InChIKey
- YIGBSQVLQFJCDF-UHFFFAOYSA-N
- Canonical SMILES
- N=C2C6=C(N=CN2(Cc1ccco1))Oc4ccc3ccccc3c4C6(c5ccccc5)
- Standard InChI
- InChI=1S/C26H19N3O2/c27-25-24-22(18-8-2-1-3-9-18)23-20-11-5-4-7-17(20)12-13-21(23)31-26(24)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,27H,15H2
- Stored Murcko scaffold
- N1=CN([CH]C2=C1Oc3ccc4ccccc4c3C2c5ccccc5)Cc6occc6
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.
- 17514201#50418
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.373
- 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 · 17514194