Molecule card · MolClass #10614
912674
912674: 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
- 912674HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10614
- InChIKey
- ZRRGWMZHAFEENQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)c3noc(CCc2ccccc2)n3
- Standard InChI
- InChI=1S/C17H16N2O/c1-13-6-5-9-15(12-13)17-18-16(20-19-17)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CCc3ccccc3
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
- 1
- 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
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.522
- 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 · 912674