Molecule card · MolClass #42915
856729
856729: 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
- 856729Mitochondrial Fusion · compound_name
- MolClass ID
- 42915
- InChIKey
- FJJCTRCHQLJSEN-PFWSDMIYSA-N
- Canonical SMILES
- CN4C1CCC4(C3C(=C1)C(C#N)=C(N)C(C#N)(C#N)C3(c2ccsc2))
- Standard InChI
- InChI=1S/C19H17N5S/c1-24-12-2-3-15(24)16-13(6-12)14(7-20)18(23)19(9-21,10-22)17(16)11-4-5-25-8-11/h4-6,8,12,15-17H,2-3,23H2,1H3/t12?,15?,16-,17-/m0/s1
- Stored Murcko scaffold
- s1ccc(c1)C2CC=CC3=CC4NC(CC4)C32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.365
- 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 · 856729