Molecule card · MolClass #10617
898935
898935: 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
- 898935HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10617
- InChIKey
- RTRVTKGGQPRLBL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2cc(nc1ccccc12)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C18H13NO4/c1-21-18(20)13-9-15(19-14-5-3-2-4-12(13)14)11-6-7-16-17(8-11)23-10-22-16/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccc4OCOc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.579
- 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 · 898935