Molecule card · MolClass #10061
3239036
3239036: 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
- 3239036HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10061
- InChIKey
- NFCRWKNWRAOKQC-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1ccccc1)C3=Nc2ccsc2C(=O)S3
- Standard InChI
- InChI=1S/C14H12N2OS2/c1-2-16(10-6-4-3-5-7-10)14-15-11-8-9-18-12(11)13(17)19-14/h3-9H,2H2,1H3
- Stored Murcko scaffold
- N1=C(S[CH]c2sccc12)Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 3239036