Molecule card · MolClass #10131
3234800
3234800: 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
- 3234800HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10131
- InChIKey
- VDHCNRLQZRDOEF-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c3ncc4N=C(c1ccccc1)C(=O)N(Cc2cccs2)c4(n3)
- Standard InChI
- InChI=1S/C19H17N5OS/c1-23(2)19-20-11-15-17(22-19)24(12-14-9-6-10-26-14)18(25)16(21-15)13-7-4-3-5-8-13/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(N=C([CH]N2Cc3sccc3)c4ccccc4)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.529
- 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 · 3234800