Molecule card · MolClass #45230
17504796
17504796: 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
- 17504796Mitochondrial Fusion · compound_name
- MolClass ID
- 45230
- InChIKey
- YLLIPGGBIYYOMX-FMVWKBIMSA-N
- Canonical SMILES
- CC3=CC4=NC(=O)C(=Cc1ccc(o1)c2ccc(cc2)Cl)C(=N)N4(O3)
- Standard InChI
- InChI=1S/C18H12ClN3O3/c1-10-8-16-21-18(23)14(17(20)22(16)25-10)9-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-9-,20-17?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2oc(cc2)-c3ccccc3)[CH]N4OC=CC14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.478
- 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 · 17504796