Molecule card · MolClass #9916
5309885
5309885: 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
- 5309885HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9916
- InChIKey
- MGJALTNMTUIGRC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc2CCCCc2(n1))NCc3ccccn3
- Standard InChI
- InChI=1S/C15H18N4O/c20-15(17-9-13-6-3-4-8-16-13)11-19-10-12-5-1-2-7-14(12)18-19/h3-4,6,8,10H,1-2,5,7,9,11H2,(H,17,20)
- Stored Murcko scaffold
- n1ccccc1CN[CH]Cn2nc3c(c2)CCCC3
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
- 270.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.251
- 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 · 5309885