Molecule card · MolClass #41053
861822
861822: 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
- 861822Mitochondrial Fusion · compound_name
- MolClass ID
- 41053
- InChIKey
- URGXVVUPNVVXMR-QGOAFFKASA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c3CC(C)(C)CC(=NO)c23
- Standard InChI
- InChI=1S/C16H19N3O/c1-11-15-13(18-20)9-16(2,3)10-14(15)19(17-11)12-7-5-4-6-8-12/h4-8,20H,9-10H2,1-3H3/b18-13+
- Stored Murcko scaffold
- n1cc2[CH]CCCc2n1-c3ccccc3
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
- 1
- 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
- 50.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.853
- 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 · 861822