Molecule card · MolClass #45225
24796717
24796717: 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
- 24796717Mitochondrial Fusion · compound_name
- MolClass ID
- 45225
- InChIKey
- JXUHHWAMXZLMLM-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN(C(=O)c1csnn1)C(C(=O)NC(C)(C)C)c2ccncc2
- Standard InChI
- InChI=1S/C17H21N5O2S/c1-5-10-22(16(24)13-11-25-21-20-13)14(12-6-8-18-9-7-12)15(23)19-17(2,3)4/h5-9,11,14H,1,10H2,2-4H3,(H,19,23)
- Stored Murcko scaffold
- n1nc([CH][N]Cc2ccncc2)cs1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.692
- 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 · 24796717