Molecule card · MolClass #36886
24799513
24799513: 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
- 24799513Mitochondrial Fusion · compound_name
- MolClass ID
- 36886
- InChIKey
- HEUMVCNLGNXQON-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(CN1CCN(CC1(CCO))Cc2cccn2c3ccccn3)o4
- Standard InChI
- InChI=1S/C22H28N4O2/c1-18-7-8-21(28-18)17-25-13-12-24(15-19(25)9-14-27)16-20-5-4-11-26(20)22-6-2-3-10-23-22/h2-8,10-11,19,27H,9,12-17H2,1H3
- Stored Murcko scaffold
- n1ccccc1-n2cccc2CN3CCN(Cc4occc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 24799513