Molecule card · MolClass #47267
14729578
14729578: 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
- 14729578Mitochondrial Fusion · compound_name
- MolClass ID
- 47267
- InChIKey
- AXLNTPGIUXMAQW-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1cc(ccc1(OC))Nc2nnc(C)c3ccccc23
- Standard InChI
- InChI=1S/C18H18N4O2/c1-11-13-6-4-5-7-14(13)17(22-21-11)20-12-8-9-16(24-3)15(10-12)18(23)19-2/h4-10H,1-3H3,(H,19,23)(H,20,22)
- Stored Murcko scaffold
- n1nc(Nc2ccccc2)c3ccccc3c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.781
- 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 · 14729578