Molecule card · MolClass #44900
14728191
14728191: 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
- 14728191Mitochondrial Fusion · compound_name
- MolClass ID
- 44900
- InChIKey
- ZDXRDUUIYLUIBE-KPNKYRRCSA-N
- Canonical SMILES
- CCN4C(c1ccccc1)=C(c2ccccc2)SC4(=CC=C3C(=O)N(C)C(=S)S3)
- Standard InChI
- InChI=1S/C23H20N2OS3/c1-3-25-19(15-14-18-22(26)24(2)23(27)28-18)29-21(17-12-8-5-9-13-17)20(25)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3/b18-14-,19-15+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=C2SC(c3ccccc3)=C(N2)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.617 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.501
- 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 · 14728191