Molecule card · MolClass #44797
24784392
24784392: 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
- 24784392Mitochondrial Fusion · compound_name
- MolClass ID
- 44797
- InChIKey
- AGDLWWNRAZSBRT-UHFFFAOYSA-N
- Canonical SMILES
- CN(CC1Cc2ccccc2(O1))Cc4c(nc3ccccn34)C(=O)N(C)Cc5ccccc5
- Standard InChI
- InChI=1S/C27H28N4O2/c1-29(18-22-16-21-12-6-7-13-24(21)33-22)19-23-26(28-25-14-8-9-15-31(23)25)27(32)30(2)17-20-10-4-3-5-11-20/h3-15,22H,16-19H2,1-2H3
- Stored Murcko scaffold
- [N]([CH]c1nc2ccccn2c1CNCC3Oc4ccccc4C3)Cc5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.64
- 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 · 24784392