Molecule card · MolClass #10494
1596915
1596915: 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
- 1596915HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10494
- InChIKey
- FMKRJNAUBWDCBD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)NC(=O)c3c(N)c2ccc(nc2s3)c4cccs4
- Standard InChI
- InChI=1S/C16H12N4OS3/c1-8-7-23-16(18-8)20-14(21)13-12(17)9-4-5-10(19-15(9)24-13)11-3-2-6-22-11/h2-7H,17H2,1H3,(H,18,20,21)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2sc3nc(ccc3c2)-c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.38
- 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 · 1596915