Molecule card · MolClass #43013
24830829
24830829: 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
- 24830829Mitochondrial Fusion · compound_name
- MolClass ID
- 43013
- InChIKey
- UFCYGELOJNKDTC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC3=Nc1ccccc1C2CC=NN23)Nc4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C19H16N4O3S/c24-18(21-12-5-6-16-17(9-12)26-11-25-16)10-27-19-22-14-4-2-1-3-13(14)15-7-8-20-23(15)19/h1-6,8-9,15H,7,10-11H2,(H,21,24)
- Stored Murcko scaffold
- N1=CCC2c3ccccc3N=C(SC[CH]Nc4ccc5OCOc5c4)N12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.442
- 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 · 24830829