Molecule card · MolClass #9845
6603307
6603307: 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
- 6603307HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9845
- InChIKey
- DCHOEXLGONGDIV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc4nc(C)c(CCC(=O)NC(C)c1ccc2OCCOc2(c1))c(C)n4(n3)
- Standard InChI
- InChI=1S/C21H25N5O3/c1-12(16-5-7-18-19(11-16)29-10-9-28-18)22-20(27)8-6-17-13(2)23-21-24-15(4)25-26(21)14(17)3/h5,7,11-12H,6,8-10H2,1-4H3,(H,22,27)
- Stored Murcko scaffold
- n1cnn2cc(cnc12)CC[CH]NCc3ccc4OCCOc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.836
- 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 · 6603307