Molecule card · MolClass #43912
22406306
22406306: 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
- 22406306Mitochondrial Fusion · compound_name
- MolClass ID
- 43912
- InChIKey
- NNTVWNWDGUXFFO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(cc1(O))Cl)Nc2cccnc2Cl
- Standard InChI
- InChI=1S/C14H10Cl2N2O4/c15-8-3-4-9(11(19)6-8)14(21)22-7-12(20)18-10-2-1-5-17-13(10)16/h1-6,19H,7H2,(H,18,20)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CO[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.8
- 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 · 22406306