Molecule card · MolClass #52061
4261657
4261657: 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
- 4261657Mitochondrial Fusion · compound_name
- MolClass ID
- 52061
- InChIKey
- RPFAYNXYVUXKBU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)NC4=NCC(=O)N4(c2ccc3OCCOc3(c2))
- Standard InChI
- InChI=1S/C17H17N5O3/c1-10-7-11(2)20-16(19-10)21-17-18-9-15(23)22(17)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,20,21)
- Stored Murcko scaffold
- n1cccnc1NC2=NC[CH]N2c3ccc4OCCOc4c3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.497
- 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 · 4261657