Molecule card · MolClass #47160
24820092
24820092: 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
- 24820092Mitochondrial Fusion · compound_name
- MolClass ID
- 47160
- InChIKey
- TYJSVGCAPRTPOT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)OC(=O)c2ccc(nc2)n3cncn3
- Standard InChI
- InChI=1S/C18H18N4O2/c1-18(2,3)14-5-7-15(8-6-14)24-17(23)13-4-9-16(20-10-13)22-12-19-11-21-22/h4-12H,1-3H3
- Stored Murcko scaffold
- n1cnn(c1)-c2ncc([CH]Oc3ccccc3)cc2
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.
- 17403104#42453
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.101
- 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 · 24820092