Molecule card · MolClass #10748
712283
712283: 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
- 712283HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10748
- InChIKey
- KTIBTQAECPZEKI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nc(N)nc(n1)N(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
- Stored Murcko scaffold
- n1cnc(nc1)N(c2ccccc2)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.
- 17509385#33173
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.691
- 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 · 712283