Molecule card · MolClass #40916
4241418
4241418: 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
- 4241418Mitochondrial Fusion · compound_name
- MolClass ID
- 40916
- InChIKey
- USRGMWYRPNFNEU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3nnn(c1nc(nc(n1)N(C)C)OC)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H19N7O3/c1-5-27-14(25)12-13(11-9-7-6-8-10-11)24(22-21-12)16-18-15(23(2)3)19-17(20-16)26-4/h6-10H,5H2,1-4H3
- Stored Murcko scaffold
- n1nn(-c2ncncn2)c(c1)-c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.036
- 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 · 4241418