Molecule card · MolClass #44910
4245308
4245308: 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
- 4245308Mitochondrial Fusion · compound_name
- MolClass ID
- 44910
- InChIKey
- BXKPXOLOHHWWCM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1nnn(c1(C))c2nc(N)nc(n2)N(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C20H18N8O/c1-13-17(14(2)29)25-26-28(13)20-23-18(21)22-19(24-20)27(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,1-2H3,(H2,21,22,23,24)
- Stored Murcko scaffold
- n1nn(cc1)-c2ncnc(n2)N(c3ccccc3)c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.237
- 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 · 4245308