Molecule card · MolClass #10233
2999597
2999597: 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
- 2999597HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10233
- InChIKey
- SDILSNVRGSVYPJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c1CCC(C)Cc1sc3(NC(=O)c2cccs2)
- Standard InChI
- InChI=1S/C16H17NO3S2/c1-9-5-6-10-12(8-9)22-15(13(10)16(19)20-2)17-14(18)11-4-3-7-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2sc3c(c2)CCCC3
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.
- 870240#10652
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.88
- 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 · 2999597