Molecule card · MolClass #48775
24707983
24707983: 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
- 24707983Mitochondrial Fusion · compound_name
- MolClass ID
- 48775
- InChIKey
- DKBGQNBFTTWCPX-UHFFFAOYSA-N
- Canonical SMILES
- CC(Cc1ccccc1)C(=O)NCc2nn(nc2(C))c3ccccc3
- Standard InChI
- InChI=1S/C20H22N4O/c1-15(13-17-9-5-3-6-10-17)20(25)21-14-19-16(2)22-24(23-19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,21,25)
- Stored Murcko scaffold
- n1cc(nn1-c2ccccc2)CN[CH]CCc3ccccc3
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
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.053
- 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 · 24707983