Molecule card · MolClass #9843
5771267
5771267: 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
- 5771267HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9843
- InChIKey
- FTSNQPKFBXLCCS-SDNWHVSQSA-N
- Canonical SMILES
- CN(C)c4ccc(C=CC(=O)C3=C(O)N(C)C1(C)(CC3(c2ccccc2(O1))))cc4
- Standard InChI
- InChI=1S/C24H26N2O3/c1-24-15-19(18-7-5-6-8-21(18)29-24)22(23(28)26(24)4)20(27)14-11-16-9-12-17(13-10-16)25(2)3/h5-14,19,28H,15H2,1-4H3/b14-11+
- Stored Murcko scaffold
- O1c2ccccc2C3C([CH]C=Cc4ccccc4)=CNC1C3
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
- 4
- 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
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.476 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.49
- 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 · 5771267