Molecule card · MolClass #11074
648912
648912: 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
- 648912HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11074
- InChIKey
- LWMDZFSUPBOYMA-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)CSc2nnc(CSc1nc(C)cc(C)n1)o2)s3
- Standard InChI
- InChI=1S/C15H17N7O2S3/c1-4-12-20-21-14(27-12)18-10(23)6-26-15-22-19-11(24-15)7-25-13-16-8(2)5-9(3)17-13/h5H,4,6-7H2,1-3H3,(H,18,21,23)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nnc(o2)CSc3ncccn3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 198.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.55
- 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 · 648912