Molecule card · MolClass #46365
24786509
24786509: 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
- 24786509Mitochondrial Fusion · compound_name
- MolClass ID
- 46365
- InChIKey
- WXXGSCQGASBEKQ-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CN3CCNC(=O)C3(CC(=O)NCc1cn2ccccc2(n1)))c4(OC)
- Standard InChI
- InChI=1S/C23H27N5O4/c1-31-19-7-5-6-16(22(19)32-2)14-27-11-9-24-23(30)18(27)12-21(29)25-13-17-15-28-10-4-3-8-20(28)26-17/h3-8,10,15,18H,9,11-14H2,1-2H3,(H,24,30)(H,25,29)
- Stored Murcko scaffold
- n1c2ccccn2cc1CN[CH]CC3[CH]NCCN3Cc4ccccc4
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.
- 24781537#29529
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.815
- 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 · 24786509