Molecule card · MolClass #11205
81406
81406: 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
- 81406HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11205
- InChIKey
- KRQSKMDJMSKNLA-UHFFFAOYSA-N
- Canonical SMILES
- c2ccc(CNCCN1CCNCC1)nc2
- Standard InChI
- InChI=1S/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2
- Stored Murcko scaffold
- n1ccccc1CNCCN2CCNCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.372
- 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 · 81406