Molecule card · MolClass #40456
14733347
14733347: 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
- 14733347Mitochondrial Fusion · compound_name
- MolClass ID
- 40456
- InChIKey
- LUPYKSNPCVYYFY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C3CC(=O)NC2=C3(C(=O)N(C)C(=O)N2(C))
- Standard InChI
- InChI=1S/C16H17N3O4/c1-18-14-13(15(21)19(2)16(18)22)10(8-12(20)17-14)9-6-4-5-7-11(9)23-3/h4-7,10H,8H2,1-3H3,(H,17,20)
- Stored Murcko scaffold
- n1cnc2N[CH]CC(c3ccccc3)c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.191
- 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 · 14733347