Molecule card · MolClass #45515
24823187
24823187: 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
- 24823187Mitochondrial Fusion · compound_name
- MolClass ID
- 45515
- InChIKey
- CLGBVQWRRPVQPL-QGMBQPNBSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NN=Cc2c(CO)cnc(C)c2(O)
- Standard InChI
- InChI=1S/C16H17N3O4/c1-10-15(21)14(12(9-20)7-17-10)8-18-19-16(22)11-3-5-13(23-2)6-4-11/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+
- Stored Murcko scaffold
- n1ccc(C=NN[CH]c2ccccc2)cc1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.755
- 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 · 24823187