Molecule card · MolClass #50731
17434142
17434142: 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
- 17434142Mitochondrial Fusion · compound_name
- MolClass ID
- 50731
- InChIKey
- HBQSHQGZCLKSCF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n3c(CCc2ccccc2)nnc3SCC(=O)c4ccccc4
- Standard InChI
- InChI=1S/C25H23N3OS/c1-19-9-8-14-22(17-19)28-24(16-15-20-10-4-2-5-11-20)26-27-25(28)30-18-23(29)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
- 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.
- 17432001#50814
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
- 413.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.138
- 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 · 17434142