Molecule card · MolClass #11139
627763
627763: 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
- 627763HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11139
- InChIKey
- DPKNFUGYUNCRJD-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3C(C#N)=C(N)N4c2ccccc2SC4(=C3(C#N))
- Standard InChI
- InChI=1S/C21H16N4OS/c1-2-26-14-9-7-13(8-10-14)19-15(11-22)20(24)25-17-5-3-4-6-18(17)27-21(25)16(19)12-23/h3-10,19H,2,24H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2N3C=CC(C=C13)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.723
- 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 · 627763