Molecule card · MolClass #48040
24783390
24783390: 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
- 24783390Mitochondrial Fusion · compound_name
- MolClass ID
- 48040
- InChIKey
- ZQLNPLUDIWZAKZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccc(CCNC(=O)c1cc2c(C)nccc2(nc1(O)))cc3(OCC)
- Standard InChI
- InChI=1S/C22H25N3O4/c1-4-28-19-7-6-15(12-20(19)29-5-2)8-10-24-21(26)17-13-16-14(3)23-11-9-18(16)25-22(17)27/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,24,26)(H,25,27)
- Stored Murcko scaffold
- n1ccc2ncc([CH]NCCc3ccccc3)cc2c1
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.
- 24789050#44983
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.049
- 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 · 24783390