Molecule card · MolClass #10404
2214934
2214934: 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
- 2214934HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10404
- InChIKey
- RMYQRWHQORIKOK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2ccc3nc(c1ccco1)c(nc3(c2))c4ccco4)N5CCN(CC5)c6ccccc6
- Standard InChI
- InChI=1S/C27H22N4O3/c32-27(31-14-12-30(13-15-31)20-6-2-1-3-7-20)19-10-11-21-22(18-19)29-26(24-9-5-17-34-24)25(28-21)23-8-4-16-33-23/h1-11,16-18H,12-15H2
- Stored Murcko scaffold
- n1c2ccc(cc2nc(-c3occc3)c1-c4occc4)[CH]N5CCN(c6ccccc6)CC5
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
- 5
- 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
- 75.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.898
- 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 · 2214934