Molecule card · MolClass #10152
3234351
3234351: 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
- 3234351HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10152
- InChIKey
- SKMWUDGKDREALD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(F)c1)N2CCC3(CC2)(CN(C3)c4ncccn4)
- Standard InChI
- InChI=1S/C18H19FN4O/c19-15-4-1-3-14(11-15)16(24)22-9-5-18(6-10-22)12-23(13-18)17-20-7-2-8-21-17/h1-4,7-8,11H,5-6,9-10,12-13H2
- Stored Murcko scaffold
- n1cccnc1N2CC3(C2)CCN([CH]c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.806
- 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 · 3234351