Molecule card · MolClass #44106
17507801
17507801: 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
- 17507801Mitochondrial Fusion · compound_name
- MolClass ID
- 44106
- InChIKey
- ANJHNMNCMKIPQI-LZYBPNLTSA-N
- Canonical SMILES
- COc2cccc(C=NNC(=O)C=1C=CC(=O)N(C)C=1)c2(O)
- Standard InChI
- InChI=1S/C15H15N3O4/c1-18-9-11(6-7-13(18)19)15(21)17-16-8-10-4-3-5-12(22-2)14(10)20/h3-9,20H,1-2H3,(H,17,21)/b16-8+
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN=Cc2ccccc2
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.
- 26730879#31878
- Clc1ccccc1C=NNC(=O)c1cccnc1#154150
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.16
- 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 · 17507801