Molecule card · MolClass #10996
653461
653461: 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
- 653461HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10996
- InChIKey
- YCBCPWLPLKVDMF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)CCc3nnc(NC(=O)c2ccccn2)s3
- Standard InChI
- InChI=1S/C17H16N4O3S2/c1-12-5-7-13(8-6-12)26(23,24)11-9-15-20-21-17(25-15)19-16(22)14-4-2-3-10-18-14/h2-8,10H,9,11H2,1H3,(H,19,21,22)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2ncccc2)CCSc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.875
- 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 · 653461