Molecule card · MolClass #52170
4246176
4246176: 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
- 4246176Mitochondrial Fusion · compound_name
- MolClass ID
- 52170
- InChIKey
- PWONHYLJDVKAEF-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc5nc(NC(=O)C1CCCN(C1)S(=O)(=O)c3cccc2nsnc23)sc5(c4)
- Standard InChI
- InChI=1S/C20H19N5O3S3/c1-12-7-8-14-16(10-12)29-20(21-14)22-19(26)13-4-3-9-25(11-13)31(27,28)17-6-2-5-15-18(17)24-30-23-15/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,21,22,26)
- Stored Murcko scaffold
- n1snc2c1cccc2SN3CCCC([CH]Nc4nc5ccccc5s4)C3
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
- 8
- 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
- 170.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.596 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.915
- 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 · 4246176