Molecule card · MolClass #51745
14729778
14729778: 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
- 14729778Mitochondrial Fusion · compound_name
- MolClass ID
- 51745
- InChIKey
- XFOMWTKVHWXVRS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c5noc(CSc4nnc(Cc2ccccc2)n4(c3ccc(cc3)Cl))n5
- Standard InChI
- InChI=1S/C25H20ClN5O2S/c1-32-21-13-7-18(8-14-21)24-27-23(33-30-24)16-34-25-29-28-22(15-17-5-3-2-4-6-17)31(25)20-11-9-19(26)10-12-20/h2-14H,15-16H2,1H3
- Stored Murcko scaffold
- n1nc(n(c1SCc2nc(no2)-c3ccccc3)-c4ccccc4)Cc5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.557
- 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 · 14729778