Molecule card · MolClass #9920
5309261
5309261: 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
- 5309261HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9920
- InChIKey
- FSNCVOSWFWHNFL-UHFFFAOYSA-N
- Canonical SMILES
- O=C5c1ccccc1C(Nc2ccc3OCCOc3(c2))N5(Cc4ccccc4)
- Standard InChI
- InChI=1S/C23H20N2O3/c26-23-19-9-5-4-8-18(19)22(25(23)15-16-6-2-1-3-7-16)24-17-10-11-20-21(14-17)28-13-12-27-20/h1-11,14,22,24H,12-13,15H2
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)NC3c4ccccc4[CH]N3Cc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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 · 5309261