Molecule card · MolClass #10506
1506296
1506296: 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
- 1506296HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10506
- InChIKey
- FTTKRWIAIFBRFY-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c3nc(c2ccco2)c4COC(C)(C)Cc4(c3(C#N))
- Standard InChI
- InChI=1S/C21H25N3O2/c1-14-6-8-24(9-7-14)20-16(12-22)15-11-21(2,3)26-13-17(15)19(23-20)18-5-4-10-25-18/h4-5,10,14H,6-9,11,13H2,1-3H3
- Stored Murcko scaffold
- n1c(cc2c(c1-c3occc3)COCC2)N4CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.082
- 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 · 1506296