Molecule card · MolClass #9832
6603456
6603456: 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
- 6603456HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9832
- InChIKey
- BEDLASVQJVOIHR-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)N2CCN(CC2)C(c3cccs3)c5nnnn5(CCc4ccccc4)
- Standard InChI
- InChI=1S/C24H26N6OS/c31-21-10-8-20(9-11-21)28-14-16-29(17-15-28)23(22-7-4-18-32-22)24-25-26-27-30(24)13-12-19-5-2-1-3-6-19/h1-11,18,23,31H,12-17H2
- Stored Murcko scaffold
- n1nc(n(n1)CCc2ccccc2)C(c3sccc3)N4CCN(c5ccccc5)CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.001
- 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 · 6603456