Molecule card · MolClass #38944
862418
862418: 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
- 862418Mitochondrial Fusion · compound_name
- MolClass ID
- 38944
- InChIKey
- YLYKHMPMJRLQQV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3cc1c(C(=O)N(C)C(=O)N1(C))c3(c2cccc(C)c2)
- Standard InChI
- InChI=1S/C18H21N3O2/c1-11(2)21-10-14-15(17(22)20(5)18(23)19(14)4)16(21)13-8-6-7-12(3)9-13/h6-11H,1-5H3
- Stored Murcko scaffold
- n1cnc2c[nH]c(-c3ccccc3)c2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.541
- 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 · 862418