Molecule card · MolClass #9815
6604934
6604934: 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
- 6604934HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9815
- InChIKey
- LLPBUXODFQZPFH-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(=O)NC=1c3ccccc3(C(=O)C(=O)C=12))
- Standard InChI
- InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18)
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2N[CH]C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.405
- 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 · 6604934