Molecule card · MolClass #38776
14729012
14729012: 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
- 14729012Mitochondrial Fusion · compound_name
- MolClass ID
- 38776
- InChIKey
- PZAWOWNIWMCYGH-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C4=C(C)Nc2nc1ccccc1n2C4(c3cccc(c3)OC)
- Standard InChI
- InChI=1S/C20H20N4O2/c1-12-17(19(25)21-2)18(13-7-6-8-14(11-13)26-3)24-16-10-5-4-9-15(16)23-20(24)22-12/h4-11,18H,1-3H3,(H,21,25)(H,22,23)
- Stored Murcko scaffold
- n1c2ccccc2n3c1NC=CC3c4ccccc4
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.
- 22402858#31251
- 4250074#39673
- 22401744#39813
- OC(=O)C1Nc2nc3ccccc3n2C(C=1)c1ccc(Cl)cc1#151736
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.447
- 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 · 14729012