Molecule card · MolClass #51312
16953269
16953269: 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
- 16953269Mitochondrial Fusion · compound_name
- MolClass ID
- 51312
- InChIKey
- HPFVQAYLQOSFOL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc3nc2ccccc2c(NCCO)n3
- Standard InChI
- InChI=1S/C17H18N4O2/c1-23-13-6-4-5-12(11-13)19-17-20-15-8-3-2-7-14(15)16(21-17)18-9-10-22/h2-8,11,22H,9-10H2,1H3,(H2,18,19,20,21)
- Stored Murcko scaffold
- n1cc2ccccc2nc1Nc3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 16953269