Molecule card · MolClass #45288
17401496
17401496: 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
- 17401496Mitochondrial Fusion · compound_name
- MolClass ID
- 45288
- InChIKey
- AYNFYYWZOZJLOX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)c(c(C)n2(C))C(=O)CN3CCC(CC3)C(N)=O
- Standard InChI
- InChI=1S/C19H25N3O3/c1-12-18(15-10-14(25-3)4-5-16(15)21(12)2)17(23)11-22-8-6-13(7-9-22)19(20)24/h4-5,10,13H,6-9,11H2,1-3H3,(H2,20,24)
- Stored Murcko scaffold
- c1ccc2c(c[nH]c2c1)[CH]CN3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.138
- 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 · 17401496