Molecule card · MolClass #47306
16952650
16952650: 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
- 16952650Mitochondrial Fusion · compound_name
- MolClass ID
- 47306
- InChIKey
- USDUNLLBXCHHRG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)C(=O)COc2ccc(C)nc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H16N2O4/c1-10-4-5-11(2)13(8-10)14(19)9-22-15-7-6-12(3)17-16(15)18(20)21/h4-8H,9H2,1-3H3
- Stored Murcko scaffold
- n1cccc(OC[CH]c2ccccc2)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.855
- 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 · 16952650