Molecule card · MolClass #44505
14742529
14742529: 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
- 14742529Mitochondrial Fusion · compound_name
- MolClass ID
- 44505
- InChIKey
- AYZMROZHTRVBCA-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NCc1cc(ccc1(O))Cl)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C18H18ClN3O2/c1-12-17(20-11-13-10-14(19)8-9-16(13)23)18(24)22(21(12)2)15-6-4-3-5-7-15/h3-10,20,23H,11H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)NCc3ccccc3
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.
- 14722683#35346
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.647
- 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 · 14742529