Molecule card · MolClass #44455
24813710
24813710: 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
- 24813710Mitochondrial Fusion · compound_name
- MolClass ID
- 44455
- InChIKey
- UAUHQTNQBWSZMW-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(=O)CCC(=O)NNc2nc1ccccc1c3nc(C)nn23
- Standard InChI
- InChI=1S/C18H23N7O3/c1-12-20-17-13-6-3-4-7-14(13)21-18(25(17)24-12)23-22-16(27)9-8-15(26)19-10-5-11-28-2/h3-4,6-7H,5,8-11H2,1-2H3,(H,19,26)(H,21,23)(H,22,27)
- Stored Murcko scaffold
- n1cnn2cnc3ccccc3c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.273
- 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 · 24813710