Molecule card · MolClass #44497
17415927
17415927: 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
- 17415927Mitochondrial Fusion · compound_name
- MolClass ID
- 44497
- InChIKey
- YWQBWYXHFQVQRQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NC(=O)CC2Nc4cccc3cccc(NC2(=O))c34
- Standard InChI
- InChI=1S/C21H19N3O2/c1-13-5-2-8-15(11-13)22-19(25)12-18-21(26)24-17-10-4-7-14-6-3-9-16(23-18)20(14)17/h2-11,18,23H,12H2,1H3,(H,22,25)(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]Nc3cccc4cccc(N2)c43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.944
- 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 · 17415927