Molecule card · MolClass #9931
5307455
5307455: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5307455HSP90 PPI Inhibition · compound_name7965157Mitochondrial Fusion · compound_name
- MolClass ID
- 9931
- InChIKey
- CUTFOGJPTMKGOG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc2CCCCCc2(n1))NCc3ccccn3
- Standard InChI
- InChI=1S/C16H20N4O/c21-16(18-10-14-7-4-5-9-17-14)12-20-11-13-6-2-1-3-8-15(13)19-20/h4-5,7,9,11H,1-3,6,8,10,12H2,(H,18,21)
- Stored Murcko scaffold
- n1ccccc1CN[CH]Cn2nc3c(c2)CCCCC3
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
- 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
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.82
- 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.
HSP90 PPI Inhibition
Dataset #9 · 5307455
Mitochondrial Fusion
Dataset #19 · 7965157