Molecule card · MolClass #40977
24801189
24801189: 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
- 24801189Mitochondrial Fusion · compound_name
- MolClass ID
- 40977
- InChIKey
- UYNUWBUJOFIREO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3(C)(C(N=Nc1ccccc1(OC))=C(O)C(=O)N3(c2ccccc2))
- Standard InChI
- InChI=1S/C21H21N3O5/c1-4-29-20(27)21(2)18(23-22-15-12-8-9-13-16(15)28-3)17(25)19(26)24(21)14-10-6-5-7-11-14/h5-13,25H,4H2,1-3H3
- Stored Murcko scaffold
- N(=NC1=C[CH]N(c2ccccc2)C1)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.366
- 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 · 24801189