Molecule card · MolClass #10047
3239769
3239769: 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
- 3239769HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10047
- InChIKey
- VXRQCXNXEXGTSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CSc2nnc(o2)c3ccc(Cl)s3
- Standard InChI
- InChI=1S/C12H9ClN4O3S2/c1-6-4-9(17-20-6)14-10(18)5-21-12-16-15-11(19-12)7-2-3-8(13)22-7/h2-4H,5H2,1H3,(H,14,17,18)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nocc2)-c3sccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.709
- 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 · 3239769