Molecule card · MolClass #10781
667046
667046: 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
- 667046HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10781
- InChIKey
- LJBKHCAHPZUGRD-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3c4ccccc4(nc3(Nc2nc1ccccc1n2(C)))
- Standard InChI
- InChI=1S/C18H19N5/c1-3-12-23-16-11-7-5-9-14(16)20-18(23)21-17-19-13-8-4-6-10-15(13)22(17)2/h4-11H,3,12H2,1-2H3,(H,19,20,21)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Nc3nc4ccccc4[nH]3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.197
- 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 · 667046