Molecule card · MolClass #10242
2998964
2998964: 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
- 2998964HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10242
- InChIKey
- YARWAOOHYQHUQY-UHFFFAOYSA-N
- Canonical SMILES
- CCNc2c(c(N)c(C(=O)c1cccs1)s2)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H15N3OS3/c1-2-20-17-13(18-21-10-6-3-4-7-11(10)24-18)14(19)16(25-17)15(22)12-8-5-9-23-12/h3-9,20H,2,19H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3csc([CH]c4sccc4)c3
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.
- 3000142#10226
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.098
- 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 · 2998964