Molecule card · MolClass #11106
646781
646781: 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
- 646781HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11106
- InChIKey
- ACPXMLVSMRKUBV-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1n2c(nnc2SCC(=O)NC(C)CC)c3ccoc3(C)
- Standard InChI
- InChI=1S/C21H26N4O3S/c1-5-14(3)22-19(26)13-29-21-24-23-20(16-11-12-28-15(16)4)25(21)17-9-7-8-10-18(17)27-6-2/h7-12,14H,5-6,13H2,1-4H3,(H,22,26)
- Stored Murcko scaffold
- n1nc(-c2cocc2)n(c1)-c3ccccc3
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.951
- 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 · 646781