Molecule card · MolClass #42724
7976084
7976084: 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
- 7976084Mitochondrial Fusion · compound_name
- MolClass ID
- 42724
- InChIKey
- NNUJCNWGCDEOES-QPJJXVBHSA-N
- Canonical SMILES
- O=C(O)C2C4C=CC3(CN(CC=Cc1ccccc1)C(=O)C23)(O4)
- Standard InChI
- InChI=1S/C18H17NO4/c20-16-15-14(17(21)22)13-8-9-18(15,23-13)11-19(16)10-4-7-12-5-2-1-3-6-12/h1-9,13-15H,10-11H2,(H,21,22)/b7-4+
- Stored Murcko scaffold
- O1C2C=CC13CN([CH]C3C2)CC=Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.947
- 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 · 7976084