Molecule card · MolClass #44883
862749
862749: 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
- 862749Mitochondrial Fusion · compound_name
- MolClass ID
- 44883
- InChIKey
- GYRHMTXUWHKJPD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3c4C(=O)N(C)C(=O)N(C)c4(cn3(c2cccc(c2)OC))
- Standard InChI
- InChI=1S/C22H21N3O4/c1-23-18-13-25(15-6-5-7-17(12-15)29-4)20(14-8-10-16(28-3)11-9-14)19(18)21(26)24(2)22(23)27/h5-13H,1-4H3
- Stored Murcko scaffold
- n1cnc2cn(-c3ccccc3)c(-c4ccccc4)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 862749