Molecule card · MolClass #47492
853114
853114: 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
- 853114Mitochondrial Fusion · compound_name
- MolClass ID
- 47492
- InChIKey
- NSJGSGOFYGSHNI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CCC(=O)Nc1ccn(n1)c2ccccc2)C(=O)O
- Standard InChI
- InChI=1S/C16H19N3O3/c1-2-12(16(21)22)8-9-15(20)17-14-10-11-19(18-14)13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3,(H,21,22)(H,17,18,20)
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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.
View all molecules with this 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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.332
- 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 · 853114