Molecule card · MolClass #10039
3245029
3245029: 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
- 3245029HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10039
- InChIKey
- XFUSOUZKMFKPKM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N2CCN(CC2)c4nc3c(cccc3s4)Cl
- Standard InChI
- InChI=1S/C17H16ClN3S/c18-14-7-4-8-15-16(14)19-17(22-15)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h1-8H,9-12H2
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCN(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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.813
- 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 · 3245029