Molecule card · MolClass #10621
894444
894444: 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
- 894444HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10621
- InChIKey
- PBTYGGSCITYNLD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)N2Cc3cc(C)c(C)cc3(C2)
- Standard InChI
- InChI=1S/C18H21NO2/c1-12-7-14-10-19(11-15(14)8-13(12)2)17-9-16(20-3)5-6-18(17)21-4/h5-9H,10-11H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2Cc3ccccc3C2
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.
- 17388042#46050
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.453
- 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 · 894444