Molecule card · MolClass #9923
5308515
5308515: 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
- 5308515HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9923
- InChIKey
- IBSXVYQNYNKOMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2ncc(nn2)c3ccccc3
- Standard InChI
- InChI=1S/C14H13N5/c1-10-8-11(2)19(18-10)14-15-9-13(16-17-14)12-6-4-3-5-7-12/h3-9H,1-2H3
- Stored Murcko scaffold
- n1nc(cnc1-n2nccc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.214
- 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 · 5308515