Molecule card · MolClass #49001
24829586
24829586: 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
- 24829586Mitochondrial Fusion · compound_name
- MolClass ID
- 49001
- InChIKey
- ZLWQGNABQLEYHG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc6c(c1)C2CN(C)CCC2N6(C(=O)c4cn(nc4(c3ccccc3))c5ccccc5)
- Standard InChI
- InChI=1S/C29H28N4O/c1-20-13-14-26-23(17-20)24-18-31(2)16-15-27(24)33(26)29(34)25-19-32(22-11-7-4-8-12-22)30-28(25)21-9-5-3-6-10-21/h3-14,17,19,24,27H,15-16,18H2,1-2H3
- Stored Murcko scaffold
- n1c(-c2ccccc2)c(cn1-c3ccccc3)[CH]N4c5ccccc5C6CNCCC46
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.243
- 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 · 24829586