Molecule card · MolClass #11009
652845
652845: 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
- 652845HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11009
- InChIKey
- MRVOLROFARYWNX-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)c1ccno1)c3nnc(c2ccccn2)s3
- Standard InChI
- InChI=1S/C12H9N5O2S/c1-17(11(18)9-5-7-14-19-9)12-16-15-10(20-12)8-4-2-3-6-13-8/h2-7H,1H3
- Stored Murcko scaffold
- n1nc(sc1[N][CH]c2oncc2)-c3ncccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.931
- 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 · 652845