Molecule card · MolClass #49909
22411744
22411744: 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
- 22411744Mitochondrial Fusion · compound_name
- MolClass ID
- 49909
- InChIKey
- TXJQAEGIEDWXFX-UHFFFAOYSA-N
- Canonical SMILES
- CC5N=C(c1ccccc1(F))c2cc(ccc2N(Cc3nc(oc3(C))c4ccccc4)C5(=O))Cl
- Standard InChI
- InChI=1S/C27H21ClFN3O2/c1-16-27(33)32(15-23-17(2)34-26(31-23)18-8-4-3-5-9-18)24-13-12-19(28)14-21(24)25(30-16)20-10-6-7-11-22(20)29/h3-14,16H,15H2,1-2H3
- Stored Murcko scaffold
- n1c(occ1CN2[CH]CN=C(c3ccccc3)c4ccccc42)-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.766
- 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 · 22411744