Molecule card · MolClass #45339
24788672
24788672: 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
- 24788672Mitochondrial Fusion · compound_name
- MolClass ID
- 45339
- InChIKey
- JJUQHRUOILKLQQ-WDZFZDKYSA-N
- Canonical SMILES
- CCC(C)N2C(=O)C(=Cc1cnc(nc1)N(C)C)C(=O)NC2=S
- Standard InChI
- InChI=1S/C15H19N5O2S/c1-5-9(2)20-13(22)11(12(21)18-15(20)23)6-10-7-16-14(17-8-10)19(3)4/h6-9H,5H2,1-4H3,(H,18,21,23)/b11-6-
- Stored Murcko scaffold
- n1cncc(c1)C=C2[CH][N][CH]N[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.97
- 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 · 24788672