Molecule card · MolClass #10600
958619
958619: 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
- 958619HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10600
- InChIKey
- JHJFQDABPVSXRY-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(C)nc(c1(C#N))N3CCc2ccccc23
- Standard InChI
- InChI=1S/C17H17N3O/c1-12-9-14(11-21-2)15(10-18)17(19-12)20-8-7-13-5-3-4-6-16(13)20/h3-6,9H,7-8,11H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2c3ccccc3CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.985
- 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 · 958619