Molecule card · MolClass #42909
3711995
3711995: 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
- 3711995Mitochondrial Fusion · compound_name
- MolClass ID
- 42909
- InChIKey
- ISCOURALUDUWLJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccnc1)NC2CCCN2S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H19ClN4O3S/c18-14-5-7-15(8-6-14)26(24,25)22-10-2-4-16(22)21-17(23)20-12-13-3-1-9-19-11-13/h1,3,5-9,11,16H,2,4,10,12H2,(H2,20,21,23)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]NC2N(Sc3ccccc3)CCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.868
- 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 · 3711995