Molecule card · MolClass #36199
17511912
17511912: 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
- 17511912Mitochondrial Fusion · compound_name
- MolClass ID
- 36199
- InChIKey
- JISYQPSPCWWDMW-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc4c(c2CC(C)(C)OCc12)c3N=CN(N)C(=O)c3s4
- Standard InChI
- InChI=1S/C17H20N4O2S/c1-4-5-11-10-7-23-17(2,3)6-9(10)12-13-14(24-15(12)20-11)16(22)21(18)8-19-13/h8H,4-7,18H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(sc3ncc4c(c32)CCOC4)c1
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.
- 17512587#25967
- 14742150#31017
- 17511913#36800
- CCCCNc1ncnc2c1sc1nc(C(C)C)c3COC(C)(C)Cc3c12#151519
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.978
- 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 · 17511912