Molecule card · MolClass #51421
14743966
14743966: 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
- 14743966Mitochondrial Fusion · compound_name
- MolClass ID
- 51421
- InChIKey
- PHWHDKFJPXZJCY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(c1cccs1)n3(Cc2ccccc2))N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C24H22N4OS2/c29-22(27-13-12-19-9-4-5-10-20(19)16-27)17-31-24-26-25-23(21-11-6-14-30-21)28(24)15-18-7-2-1-3-8-18/h1-11,14H,12-13,15-17H2
- Stored Murcko scaffold
- n1nc(-c2sccc2)n(c1SC[CH]N3Cc4ccccc4CC3)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.591 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.435
- 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 · 14743966