Molecule card · MolClass #44891
24831361
24831361: 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
- 24831361Mitochondrial Fusion · compound_name
- MolClass ID
- 44891
- InChIKey
- QMPJHNTUQPEQRC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc2nc(nn12)C(=O)OCC(=O)c4cc(C)n(CC3CCCO3)c4(C)
- Standard InChI
- InChI=1S/C20H23N5O4/c1-12-6-7-21-20-22-18(23-25(12)20)19(27)29-11-17(26)16-9-13(2)24(14(16)3)10-15-5-4-8-28-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]OC[CH]c3ccn(c3)CC4OCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.462
- 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 · 24831361