Molecule card · MolClass #9994
6603029
6603029: 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
- 6603029HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9994
- InChIKey
- BRCSNNGUGSOQSM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn4nnnc4(C(c2cccs2)N3CCCCCC3)
- Standard InChI
- InChI=1S/C19H23N5S/c1-2-7-13-23(12-6-1)18(17-11-8-14-25-17)19-20-21-22-24(19)15-16-9-4-3-5-10-16/h3-5,8-11,14,18H,1-2,6-7,12-13,15H2
- Stored Murcko scaffold
- n1nc(n(n1)Cc2ccccc2)C(c3sccc3)N4CCCCCC4
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.
- 851933#52459
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 75.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 6603029