Molecule card · MolClass #45135
24811582
24811582: 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
- 24811582Mitochondrial Fusion · compound_name
- MolClass ID
- 45135
- InChIKey
- USILKFROFDWINJ-PDGQHHTCSA-N
- Canonical SMILES
- COc3ccc(NC(=O)CON=C1CCCc2nonc12)c(c3)OC
- Standard InChI
- InChI=1S/C16H18N4O5/c1-22-10-6-7-11(14(8-10)23-2)17-15(21)9-24-18-12-4-3-5-13-16(12)20-25-19-13/h6-8H,3-5,9H2,1-2H3,(H,17,21)/b18-12-
- Stored Murcko scaffold
- n1onc2c1C(=NOC[CH]Nc3ccccc3)CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 108.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.131
- 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 · 24811582