Molecule card · MolClass #47220
17514566
17514566: 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
- 17514566Mitochondrial Fusion · compound_name
- MolClass ID
- 47220
- InChIKey
- ROEVQSIWTPKKIA-MNDPQUGUSA-N
- Canonical SMILES
- COc2ccc3C=C(C(N)=O)C(=NNC(=O)c1ccco1)Oc3(c2)
- Standard InChI
- InChI=1S/C16H13N3O5/c1-22-10-5-4-9-7-11(14(17)20)16(24-13(9)8-10)19-18-15(21)12-3-2-6-23-12/h2-8H,1H3,(H2,17,20)(H,18,21)/b19-16-
- Stored Murcko scaffold
- N(N[CH]c1occc1)=C2Oc3ccccc3C=C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.47
- 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 · 17514566