Molecule card · MolClass #41295
17385860
17385860: 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
- 17385860Mitochondrial Fusion · compound_name
- MolClass ID
- 41295
- InChIKey
- ARZHLHMSIDTNNH-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccccc1))C4Nc3cc(c(cc3S(=O)(=O)N4)S(N)(=O)=O)Cl
- Standard InChI
- InChI=1S/C21H20ClN3O6S2/c1-30-18-9-14(7-8-17(18)31-12-13-5-3-2-4-6-13)21-24-16-10-15(22)19(32(23,26)27)11-20(16)33(28,29)25-21/h2-11,21,24-25H,12H2,1H3,(H2,23,26,27)
- Stored Murcko scaffold
- O(c1ccc(cc1)C2NSc3ccccc3N2)Cc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.986 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.61
- 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 · 17385860