Molecule card · MolClass #10934
660144
660144: 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
- 660144HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10934
- InChIKey
- NNNYZVJYKZYKOE-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc3C4CCCNC(=O)C4(Oc3(c2ccccc12))N5CCCCC5
- Standard InChI
- InChI=1S/C21H24N2O3/c24-18-13-16-17-9-6-10-22-20(25)21(17,23-11-4-1-5-12-23)26-19(16)15-8-3-2-7-14(15)18/h2-3,7-8,13,17,24H,1,4-6,9-12H2,(H,22,25)
- Stored Murcko scaffold
- O1c2c3ccccc3ccc2C4CCCN[CH]C14N5CCCCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · 660144