Molecule card · MolClass #45182
865096
865096: 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
- 865096Mitochondrial Fusion · compound_name
- MolClass ID
- 45182
- InChIKey
- YAAMNLCEBZWTBX-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)NC3=C(c1ccc(cc1)OC)C(=O)c2ccccc2N3(C)
- Standard InChI
- InChI=1S/C20H20N2O3/c1-4-17(23)21-20-18(13-9-11-14(25-3)12-10-13)19(24)15-7-5-6-8-16(15)22(20)2/h5-12H,4H2,1-3H3,(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)C2=CNc3ccccc3[CH]2
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.
- 24820605#47475
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.865
- 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 · 865096