Molecule card · MolClass #11136
630454
630454: 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
- 630454HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11136
- InChIKey
- NZFJEFQKVNNZGQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2cc(nc(n2)N3CCCC3)c4ccccc4
- Standard InChI
- InChI=1S/C22H23N3O2/c1-26-20-11-10-17(14-21(20)27-2)19-15-18(16-8-4-3-5-9-16)23-22(24-19)25-12-6-7-13-25/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3
- Stored Murcko scaffold
- n1c(nc(cc1-c2ccccc2)-c3ccccc3)N4CCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.912
- 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 · 630454