Molecule card · MolClass #10225
3000213
3000213: 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
- 3000213HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10225
- InChIKey
- MHZGNYZMAMJBFE-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN=C(CC1)NCCCn2ccnc2
- Standard InChI
- InChI=1S/C12H20N4/c1-2-5-12(14-6-3-1)15-7-4-9-16-10-8-13-11-16/h8,10-11H,1-7,9H2,(H,14,15)
- Stored Murcko scaffold
- n1ccn(c1)CCCNC2=NCCCCC2
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
- 3
- 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
- 42.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.288
- 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 · 3000213