Molecule card · MolClass #10326
2871182
2871182: 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
- 2871182HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10326
- InChIKey
- KAKCYKAPMDKFCI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCc1c(nc(N)s1)C=2NC(=O)NC=2(C)
- Standard InChI
- InChI=1S/C13H18N4O3S/c1-3-20-9(18)6-4-5-8-11(16-12(14)21-8)10-7(2)15-13(19)17-10/h3-6H2,1-2H3,(H2,14,16)(H2,15,17,19)
- Stored Murcko scaffold
- n1cscc1C2=CN[CH]N2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.007
- 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 · 2871182