Molecule card · MolClass #36622
22412462
22412462: 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
- 22412462Mitochondrial Fusion · compound_name
- MolClass ID
- 36622
- InChIKey
- LFWSYZJPYDTSNZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=CN2C(=O)c3cc(C(=O)O)n(C)c3(N=C12)
- Standard InChI
- InChI=1S/C13H11N3O3/c1-7-4-3-5-16-10(7)14-11-8(12(16)17)6-9(13(18)19)15(11)2/h3-6H,1-2H3,(H,18,19)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc[nH]c13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.85
- 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 · 22412462