Molecule card · MolClass #9936
5062705
5062705: 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
- 5062705HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9936
- InChIKey
- LVIBLPBSOHGPIX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc5n(n1)c(O)c(C(c2ccco2)N3CCC(CC3)Cc4ccccc4)s5
- Standard InChI
- InChI=1S/C22H24N4O2S/c1-15-23-22-26(24-15)21(27)20(29-22)19(18-8-5-13-28-18)25-11-9-17(10-12-25)14-16-6-3-2-4-7-16/h2-8,13,17,19,27H,9-12,14H2,1H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3occc3)N4CCC(Cc5ccccc5)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.564
- 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 · 5062705