Molecule card · MolClass #48832
17511761
17511761: 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
- 17511761Mitochondrial Fusion · compound_name
- MolClass ID
- 48832
- InChIKey
- ZRNXWZDOICMJRS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCC(=O)n3c4ccccc4(c2CCCCc23)
- Standard InChI
- InChI=1S/C20H21N3OS/c1-13-11-14(2)22-20(21-13)25-12-19(24)23-17-9-5-3-7-15(17)16-8-4-6-10-18(16)23/h3,5,7,9,11H,4,6,8,10,12H2,1-2H3
- 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.
- 17411980#42823
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
- 3.003
- 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 · 17511761