Molecule card · MolClass #44916
14745686
14745686: 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
- 14745686Mitochondrial Fusion · compound_name
- MolClass ID
- 44916
- InChIKey
- HVXFAHXWOMBIMA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(coc2(c1))CC(=O)OCC4=CC(=O)N5c3ccccc3SC5(=N4)
- Standard InChI
- InChI=1S/C22H16N2O4S/c1-13-6-7-16-14(11-27-18(16)8-13)9-21(26)28-12-15-10-20(25)24-17-4-2-3-5-19(17)29-22(24)23-15/h2-8,10-11H,9,12H2,1H3
- Stored Murcko scaffold
- N1=C2Sc3ccccc3N2[CH]C=C1CO[CH]Cc4coc5ccccc54
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.138
- 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 · 14745686