Molecule card · MolClass #41803
17431511
17431511: 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
- 17431511Mitochondrial Fusion · compound_name
- MolClass ID
- 41803
- InChIKey
- DWAPJEYUYKZUPW-UHFFFAOYSA-N
- Canonical SMILES
- CCc4nnc(NC(=O)CSc3nnc2c(C)cc1c(C)ccc(C)c1n23)s4
- Standard InChI
- InChI=1S/C19H20N6OS2/c1-5-15-21-23-18(28-15)20-14(26)9-27-19-24-22-17-12(4)8-13-10(2)6-7-11(3)16(13)25(17)19/h6-8H,5,9H2,1-4H3,(H,20,23,26)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nnc3ccc4ccccc4n23
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.007
- 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 · 17431511