Molecule card · MolClass #10151
3243880
3243880: 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
- 3243880HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10151
- InChIKey
- LVVAQEVTAJNNCB-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1noc(n1)c2ccc(cc2)c3ccccc3
- Standard InChI
- InChI=1S/C17H16N2O/c1-2-6-16-18-17(20-19-16)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3
- Stored Murcko scaffold
- n1oc(nc1)-c2ccc(cc2)-c3ccccc3
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
- 5.152
- 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 · 3243880