Molecule card · MolClass #10172
3233894
3233894: 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
- 3233894HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10172
- InChIKey
- JTIWGXZUFZHNSJ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)c3nc2ccccc2c(n3)n4ccnc4
- Standard InChI
- InChI=1S/C19H17N5/c1-23(2)15-9-7-14(8-10-15)18-21-17-6-4-3-5-16(17)19(22-18)24-12-11-20-13-24/h3-13H,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)-c2nc(nc3ccccc32)-c4ccccc4
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
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.86
- 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 · 3233894