Molecule card · MolClass #10518
1301012
1301012: 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
- 1301012HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10518
- InChIKey
- XOKVCMNMNPYGPD-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)COc3ccc2ccccc2c3Br
- Standard InChI
- InChI=1S/C17H19BrN2O2/c1-19-8-10-20(11-9-19)16(21)12-22-15-7-6-13-4-2-3-5-14(13)17(15)18/h2-7H,8-12H2,1H3
- Stored Murcko scaffold
- O(c1ccc2ccccc2c1)C[CH]N3CCNCC3
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
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.958
- 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 · 1301012