Molecule card · MolClass #10622
893547
893547: 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
- 893547HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10622
- InChIKey
- FOMQQZFCNFLKIW-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)Cc2nc(N)nc(n2)Nc3cccc(C)c3(C)
- Standard InChI
- InChI=1S/C18H26N6/c1-12-7-9-24(10-8-12)11-16-21-17(19)23-18(22-16)20-15-6-4-5-13(2)14(15)3/h4-6,12H,7-11H2,1-3H3,(H3,19,20,21,22,23)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)CN3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.625
- 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 · 893547