Molecule card · MolClass #49654
24789492
24789492: 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
- 24789492Mitochondrial Fusion · compound_name
- MolClass ID
- 49654
- InChIKey
- XLVXYKCXPXIGEB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(c1ccccc1)c(nc3(c2))c4ccccc4
- Standard InChI
- InChI=1S/C21H16N2/c1-15-12-13-18-19(14-15)23-21(17-10-6-3-7-11-17)20(22-18)16-8-4-2-5-9-16/h2-14H,1H3
- Stored Murcko scaffold
- n1c2ccccc2nc(-c3ccccc3)c1-c4ccccc4
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.
- 1668612#12436
- 1451537#13406
- 1378927#13437
- 1354763#13442
- COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O#151648
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.457
- 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 · 24789492