Molecule card · MolClass #49398
24806963
24806963: 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
- 24806963Mitochondrial Fusion · compound_name
- MolClass ID
- 49398
- InChIKey
- TXIVFPUFTJQESD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN2C(=O)c3ccccc3(N=C2(Cc1ccccc1)))C4=C(O)c6cccc5CCCN(C4(=O))c56
- Standard InChI
- InChI=1S/C28H22N4O4/c33-25-20-13-6-10-18-11-7-15-31(24(18)20)28(36)23(25)26(34)30-32-22(16-17-8-2-1-3-9-17)29-21-14-5-4-12-19(21)27(32)35/h1-6,8-10,12-14,33H,7,11,15-16H2,(H,30,34)
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N(N[CH]C3=Cc4cccc5c4N([CH]3)CCC5)C1Cc6ccccc6
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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 · 24806963