Molecule card · MolClass #45561
7965873
7965873: 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
- 7965873Mitochondrial Fusion · compound_name
- MolClass ID
- 45561
- InChIKey
- FRZAADRGBQOEKU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3(C)(Nc1ccccc1C(=O)N3(c2ccccc2(C)))
- Standard InChI
- InChI=1S/C18H18N2O3/c1-12-8-4-7-11-15(12)20-16(21)13-9-5-6-10-14(13)19-18(20,2)17(22)23-3/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
- 7965545#47161
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 7965873