Molecule card · MolClass #52269
3713738
3713738: 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
- 3713738Mitochondrial Fusion · compound_name
- MolClass ID
- 52269
- InChIKey
- KLHAFRNGIGBJIV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nnc(n3(c2ccccc2))SCc4nnc(o4)c5ccc(cc5)Cl
- Standard InChI
- InChI=1S/C24H18ClN5O2S/c1-31-20-13-9-16(10-14-20)22-27-29-24(30(22)19-5-3-2-4-6-19)33-15-21-26-28-23(32-21)17-7-11-18(25)12-8-17/h2-14H,15H2,1H3
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CSc3nnc(-c4ccccc4)n3-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.952 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.486
- 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 · 3713738