Molecule card · MolClass #37717
4240707
4240707: 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
- 4240707Mitochondrial Fusion · compound_name
- MolClass ID
- 37717
- InChIKey
- AOCJTXXSCQUWJK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccnc1)c2c3OCCOc3(cs2)
- Standard InChI
- InChI=1S/C12H10N2O3S/c15-12(14-8-2-1-3-13-6-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,6-7H,4-5H2,(H,14,15)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2scc3OCCOc32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.557
- 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 · 4240707