Molecule card · MolClass #10845
664831
664831: 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
- 664831HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10845
- InChIKey
- AGHAXTODSIUYPP-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3nc(c1ccccc1)c2nc4ccccc4(nc23)
- Standard InChI
- InChI=1S/C18H16N4/c1-2-12-22-18-17(16(21-22)13-8-4-3-5-9-13)19-14-10-6-7-11-15(14)20-18/h3-11H,2,12H2,1H3
- Stored Murcko scaffold
- n1[nH]c2nc3ccccc3nc2c1-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.349
- 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 · 664831