Molecule card · MolClass #10138
3234682
3234682: 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
- 3234682HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10138
- InChIKey
- VFAMUMKJJOIOHR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Oc3ncc4N=C(C(=O)N(Cc2cccc(c2)OC)c4(n3))c5cccs5
- Standard InChI
- InChI=1S/C25H20N4O4S/c1-31-17-8-10-18(11-9-17)33-25-26-14-20-23(28-25)29(15-16-5-3-6-19(13-16)32-2)24(30)22(27-20)21-7-4-12-34-21/h3-14H,15H2,1-2H3
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Oc3ccccc3)Cc4ccccc4)c5sccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 3234682