Molecule card · MolClass #42823
17411980
17411980: 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
- 17411980Mitochondrial Fusion · compound_name
- MolClass ID
- 42823
- InChIKey
- ALHYZLLOLSMNAA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc4c(C1)c2ccccc2n4(C(=O)CSc3nccc(C)n3)
- Standard InChI
- InChI=1S/C20H21N3OS/c1-13-7-8-18-16(11-13)15-5-3-4-6-17(15)23(18)19(24)12-25-20-21-10-9-14(2)22-20/h3-6,9-10,13H,7-8,11-12H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1SC[CH]n2c3ccccc3c4c2CCCC4
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.
- 17511761#48832
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 17411980