Molecule card · MolClass #43503
24799524
24799524: 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
- 24799524Mitochondrial Fusion · compound_name
- MolClass ID
- 43503
- InChIKey
- XXANTSKUEBGEHB-HNNXBMFYSA-N
- Canonical SMILES
- Cc2cccn3c(CNC1CCCCNC1(=O))c(nc23)C(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C20H27N5O3/c1-14-5-4-8-25-16(13-22-15-6-2-3-7-21-19(15)26)17(23-18(14)25)20(27)24-9-11-28-12-10-24/h4-5,8,15,22H,2-3,6-7,9-13H2,1H3,(H,21,26)/t15-/m0/s1
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CNC4[CH]NCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.475
- 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 · 24799524