Molecule card · MolClass #45022
14724791
14724791: 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
- 14724791Mitochondrial Fusion · compound_name
- MolClass ID
- 45022
- InChIKey
- QLRBEASDNQIIFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(Cc1ccccc1)c4OC(N)=C(C#N)C(c2ccc(cc2)Cl)c34
- Standard InChI
- InChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccccc3)n1Cc4ccccc4
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.
- 14721278#44067
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.676
- 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 · 14724791