Molecule card · MolClass #39663
17403363
17403363: 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
- 17403363Mitochondrial Fusion · compound_name
- MolClass ID
- 39663
- InChIKey
- XMBCLHDQIYCPKD-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2NC(C)(C)C4=C(c2(c1))C(N(c3ccc(OC)c(c3)OC)S4)=S
- Standard InChI
- InChI=1S/C22H24N2O3S2/c1-6-27-14-8-9-16-15(12-14)19-20(22(2,3)23-16)29-24(21(19)28)13-7-10-17(25-4)18(11-13)26-5/h7-12,23H,6H2,1-5H3
- Stored Murcko scaffold
- S1C2=C([CH]N1c3ccccc3)c4ccccc4NC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 100.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · 17403363