Molecule card · MolClass #49178
24820256
24820256: 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
- 24820256Mitochondrial Fusion · compound_name
- MolClass ID
- 49178
- InChIKey
- KXGBPROQHNHYDB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)COc2cc(c(cc2Cl)Cl)n3ccnc3S
- Standard InChI
- InChI=1S/C16H12Cl2N2OS/c17-12-8-13(18)15(21-10-11-4-2-1-3-5-11)9-14(12)20-7-6-19-16(20)22/h1-9H,10H2,(H,19,22)
- Stored Murcko scaffold
- n1ccn(c1)-c2cccc(OCc3ccccc3)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.089
- 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 · 24820256