Molecule card · MolClass #41273
14740783
14740783: 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
- 14740783Mitochondrial Fusion · compound_name
- MolClass ID
- 41273
- InChIKey
- PTMQJVFXFXBFAS-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(C)(Cc1ccccc1c2nc(NCCO)nc(O)c23)
- Standard InChI
- InChI=1S/C17H21N3O2/c1-3-17(2)10-11-6-4-5-7-12(11)14-13(17)15(22)20-16(19-14)18-8-9-21/h4-7,21H,3,8-10H2,1-2H3,(H2,18,19,20,22)
- Stored Murcko scaffold
- n1cnc2-c3ccccc3CCc2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 14740783