Molecule card · MolClass #49831
24780068
24780068: 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
- 24780068Mitochondrial Fusion · compound_name
- MolClass ID
- 49831
- InChIKey
- NZEIDBTTWSYLCM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3cc(CNC2CCN(C)CC2)c(n3)c4cccc(F)c4
- Standard InChI
- InChI=1S/C23H27FN4O/c1-27-12-10-20(11-13-27)25-15-18-16-28(21-6-8-22(29-2)9-7-21)26-23(18)17-4-3-5-19(24)14-17/h3-9,14,16,20,25H,10-13,15H2,1-2H3
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(cn1-c3ccccc3)CNC4CCNCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.96
- 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 · 24780068