Molecule card · MolClass #10240
2999130
2999130: 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
- 2999130HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10240
- InChIKey
- AYQRWVLKIAMNON-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)o1)C(=O)OCc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C15H13NO3S/c1-9-7-11(10(2)19-9)15(17)18-8-14-16-12-5-3-4-6-13(12)20-14/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2sc1CO[CH]c3cocc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.287
- 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 · 2999130