Molecule card · MolClass #49196
24818782
24818782: 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
- 24818782Mitochondrial Fusion · compound_name
- MolClass ID
- 49196
- InChIKey
- HWJVBJJKIFMZCH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c5nc2ccccn2c5(CN3CCN(CC3)c4ccccc4(F))
- Standard InChI
- InChI=1S/C25H25FN4O/c1-31-20-11-9-19(10-12-20)25-23(30-13-5-4-8-24(30)27-25)18-28-14-16-29(17-15-28)22-7-3-2-6-21(22)26/h2-13H,14-18H2,1H3
- Stored Murcko scaffold
- n1c2ccccn2c(c1-c3ccccc3)CN4CCN(c5ccccc5)CC4
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.
- 24821601#49149
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.72
- 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 · 24818782