Molecule card · MolClass #50814
17432001
17432001: 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
- 17432001Mitochondrial Fusion · compound_name
- MolClass ID
- 50814
- InChIKey
- NBOHLSNSJWULOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nnc(CCc1ccccc1)n3(c2ccc(cc2)Cl))c4ccccc4
- Standard InChI
- InChI=1S/C24H20ClN3OS/c25-20-12-14-21(15-13-20)28-23(16-11-18-7-3-1-4-8-18)26-27-24(28)30-17-22(29)19-9-5-2-6-10-19/h1-10,12-15H,11,16-17H2
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]c2ccccc2)-c3ccccc3)CCc4ccccc4
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.
- 17434142#50731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.955 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.323
- 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 · 17432001