Molecule card · MolClass #10388
2927293
2927293: 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
- 2927293HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10388
- InChIKey
- JCHHKUIOTDVMQD-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c4ccccc4(nc1SCc2nc(no2)c3ccccc3)
- Standard InChI
- InChI=1S/C18H16N4OS/c1-2-22-15-11-7-6-10-14(15)19-18(22)24-12-16-20-17(21-23-16)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CSc3nc4ccccc4[nH]3
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.
- CD 04510#80904
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.38
- 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 · 2927293