Molecule card · MolClass #38815
4255296
4255296: 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
- 4255296Mitochondrial Fusion · compound_name
- MolClass ID
- 38815
- InChIKey
- HCZGIEJMGVQKRJ-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CCCC4=Nc1nc(nc(O)c1C(c2ccncc2)C=34)SCc5ccccc5Cl
- Standard InChI
- InChI=1S/C23H19ClN4O2S/c24-15-5-2-1-4-14(15)12-31-23-27-21-20(22(30)28-23)18(13-8-10-25-11-9-13)19-16(26-21)6-3-7-17(19)29/h1-2,4-5,8-11,18,29H,3,6-7,12H2,(H,27,28,30)
- Stored Murcko scaffold
- n1ccc(cc1)C2c3cnc(nc3N=C4C2=CCCC4)SCc5ccccc5
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.
- 4244510#38245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.597
- 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 · 4255296