Molecule card · MolClass #10407
2214554
2214554: 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
- 2214554HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10407
- InChIKey
- YMYATPIQITWZDJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)N2CCOCC2)Nc4ccc5nc(c3ccco3)c(nc5(c4))c6ccco6
- Standard InChI
- InChI=1S/C27H23N5O4/c33-27(28-18-5-8-20(9-6-18)32-11-15-34-16-12-32)29-19-7-10-21-22(17-19)31-26(24-4-2-14-36-24)25(30-21)23-3-1-13-35-23/h1-10,13-14,17H,11-12,15-16H2,(H2,28,29,33)
- Stored Murcko scaffold
- n1c2ccc(cc2nc(-c3occc3)c1-c4occc4)N[CH]Nc5ccc(cc5)N6CCOCC6
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.809
- 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 · 2214554