Molecule card · MolClass #47161
7965545
7965545: 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
- 7965545Mitochondrial Fusion · compound_name
- MolClass ID
- 47161
- InChIKey
- AUEJKAYMDPANCB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3(C)(Nc1ccccc1C(=O)N3(c2ccccc2(OC)))
- Standard InChI
- InChI=1S/C18H18N2O4/c1-18(17(22)24-3)19-13-9-5-4-8-12(13)16(21)20(18)14-10-6-7-11-15(14)23-2/h4-11,19H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]c3ccccc3NC2
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.
- LOPAC 00051#763
- Metolazone#1476
- 14718972#44096
- 7965873#45561
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.539
- 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 · 7965545