Molecule card · MolClass #41616
4257146
4257146: 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
- 4257146Mitochondrial Fusion · compound_name
- MolClass ID
- 41616
- InChIKey
- RPXIIMRZGWGKAT-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1nc(n(n1)c2ccccc2)N3C(=O)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C18H13N5O3/c1-11(24)19-17-20-18(23(21-17)12-7-3-2-4-8-12)22-15(25)13-9-5-6-10-14(13)16(22)26/h2-10H,1H3,(H,19,21,24)
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1-n3cc4ccccc4c3
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
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.213
- 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 · 4257146