Molecule card · MolClass #9983
5405918
5405918: 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
- 5405918HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9983
- InChIKey
- PQODVNMWTDBTHS-SDXDJHTJSA-N
- Canonical SMILES
- CC1=CC(=NC(N1)=C2C=CC=CC2(=O))OCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H15FN2O2/c1-12-10-17(23-11-13-6-8-14(19)9-7-13)21-18(20-12)15-4-2-3-5-16(15)22/h2-10,20H,11H2,1H3/b18-15-
- Stored Murcko scaffold
- N1=C(OCc2ccccc2)C=CNC1=C3[CH]C=CC=C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.957
- 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 · 5405918