Molecule card · MolClass #46673
17385991
17385991: 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
- 17385991Mitochondrial Fusion · compound_name
- MolClass ID
- 46673
- InChIKey
- PUYDYAPVXYFNBS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c(C)n2(CCc1ccc(cc1)Cl))C(=O)CSc3nc(N)cc(O)n3
- Standard InChI
- InChI=1S/C20H21ClN4O2S/c1-12-9-16(17(26)11-28-20-23-18(22)10-19(27)24-20)13(2)25(12)8-7-14-3-5-15(21)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H3,22,23,24,27)
- Stored Murcko scaffold
- n1cccnc1SC[CH]c2ccn(c2)CCc3ccccc3
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.
- 14744383#48132
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.926 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.87
- 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 · 17385991