Molecule card · MolClass #10827
665656
665656: 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
- 665656HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10827
- InChIKey
- DASJNMYNMDYRMG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(=C(O)C(=O)N3(CCCn2ccnc2))C(=O)c4c(C)nc(C)s4
- Standard InChI
- InChI=1S/C23H24N4O4S/c1-14-22(32-15(2)25-14)20(28)18-19(16-5-7-17(31-3)8-6-16)27(23(30)21(18)29)11-4-10-26-12-9-24-13-26/h5-9,12-13,19,29H,4,10-11H2,1-3H3
- Stored Murcko scaffold
- n1csc(c1)[CH]C2=C[CH]N(CCCn3cncc3)C2c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 665656