Molecule card · MolClass #10218
3146434
3146434: 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
- 3146434HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10218
- InChIKey
- JGBTUCRGHJMNFX-BUHFOSPRSA-N
- Canonical SMILES
- CCN2c3ccccc3(C=CC2(=C1C(=O)N=C(SCC)S1))
- Standard InChI
- InChI=1S/C16H16N2OS2/c1-3-18-12-8-6-5-7-11(12)9-10-13(18)14-15(19)17-16(21-14)20-4-2/h5-10H,3-4H2,1-2H3/b14-13+
- Stored Murcko scaffold
- N1=CSC([CH]1)=C2C=Cc3ccccc3N2
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
- 83.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.158
- 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 · 3146434