Molecule card · MolClass #41003
7969359
7969359: 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
- 7969359Mitochondrial Fusion · compound_name
- MolClass ID
- 41003
- InChIKey
- BCAYUKJWWBNGFF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3CC(c2ccc(OC)c(c2)OC)n4nc(N)nc4(N3)
- Standard InChI
- InChI=1S/C21H25N5O3/c1-4-29-15-8-5-13(6-9-15)16-12-17(26-21(23-16)24-20(22)25-26)14-7-10-18(27-2)19(11-14)28-3/h5-11,16-17H,4,12H2,1-3H3,(H3,22,23,24,25)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.282
- 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 · 7969359